(2E,2'E)-2,2'-{Ethane-1,2-diylbis[(6-hydroxy-6-methyl-3-nitrocyclohexane-3,1-diyl)(1E)eth-1-yl-1-ylidene]}di(hydrazine-1-carboxamide)

CAS Number: 7404-87-7

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CC(CCC(CCC(CCC1(C)O)(CC1/C(/C)=N/NC(N)=O)[N+]([O-])=O)(C1)[N+]([O-])=O)(C1/C(/C)=N/NC(N)=O)O

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C22H38N8O8

Molecular Weight

542.592

Drug-likeness

-0.64836

CAS

7404-87-7

InChI key

DLNNZIJZLJOLPM-UHFFFAOYSA-N

SMILES

CC(CCC(CCC(CCC1(C)O)(CC1/C(/C)=N/NC(N)=O)[N+]([O-])=O)(C1)[N+]([O-])=O)(C1/C(/C)=N/NC(N)=O)O

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	7404-87-7
Molecule Name	(2E,2'E)-2,2'-{Ethane-1,2-diylbis[(6-hydroxy-6-methyl-3-nitrocyclohexane-3,1-diyl)(1E)eth-1-yl-1-ylidene]}di(hydrazine-1-carboxamide)
Molecular Formula	C22H38N8O8
SMILES	CC(CCC(CCC(CCC1(C)O)(CC1/C(/C)=N/NC(N)=O)[N+]([O-])=O)(C1)[N+]([O-])=O)(C1/C(/C)=N/NC(N)=O)O
InChI	InChI=1S/C22H38N8O8/c1-13(25-27-17(23)31)15-11-21(29(35)36,7-5-19(15,3)33)9-10-22(30(37)38)8-6-20(4,34)16(12-22)14(2)26-28-18(24)32/h15-16,33-34H,5-12H2,1-4H3,(H3,23,27,31)(H3,24,28,32)
InChI Key	DLNNZIJZLJOLPM-UHFFFAOYSA-N
CanonicalSyTyLFy	50d0e6dff55eb662
TotalMolweight	542.592
Molecular Weight	542.592
MonoisotopicMass	542.281262
CLogP	-0.9648
CLogS	-5.462
H Acceptors	16
H Donors	6
TotalSurfaceArea	393.7
Relative PSA	0.48158
PolarSurfaceArea	267.06
Drug-likeness	-0.64836
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.47368
Molecula Flexibility	0.61466
Molecular Complexity	0.89531
Fragments	1
Non HAtoms	38
NonCHAtoms	16
Electronegative Atoms	16
StereoCenters	6
Rotatable Bond	9
Rings Closures	2
Small Rings	2
Sp3Atoms	22
Symmetricatoms	19
Amides	2
AcidicOxygens	2
StereoCon	unknown chirality

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
100-54-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385	ChemrytIQ
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
100007-54-3	none	none	none	C28H30O13	574.533	-1.9839	ChemrytIQ
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121	ChemrytIQ
100-22-1	high	high	none	C10H16N2	164.251	0.40939	ChemrytIQ
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768	ChemrytIQ
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285	ChemrytIQ
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936	ChemrytIQ
1000068-25-6	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
100-86-7	none	none	none	C10H14O	150.22	-2.4187	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354	ChemrytIQ
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989	ChemrytIQ
100033-59-8	none	none	none	C8H16N2	140.229	0.9406	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619	ChemrytIQ
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
100-64-1	high	high	none	C6H11NO	113.159	-6.4182	ChemrytIQ
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106	ChemrytIQ
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75	ChemrytIQ
100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78	ChemrytIQ
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
100-00-5	none	none	none	C6H4NO2Cl	157.556	-7.4592	ChemrytIQ
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
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