1,1'-(Decane-1,10-diyl)bis(4-benzyl-1,4-dimethylpiperazine-1,4-diium) tetraiodide

CAS Number: 1110-55-0

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C[N+]1(CCCCCCCCCC[N+]2(C)CC[N+](C)(Cc3ccccc3)CC2)CC[N+](C)(Cc2ccccc2)CC1.[I-].[I-].[I-].[I-]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

I.I.I.I.C36H62N4

Molecular Weight

550.916

Drug-likeness

-7.9892

CAS

1110-55-0

InChI key

QXAKBAMFXGGJKB-UHFFFAOYSA-J

SMILES

C[N+]1(CCCCCCCCCC[N+]2(C)CC[N+](C)(Cc3ccccc3)CC2)CC[N+](C)(Cc2ccccc2)CC1.[I-].[I-].[I-].[I-]

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	1110-55-0
Molecule Name	1,1'-(Decane-1,10-diyl)bis(4-benzyl-1,4-dimethylpiperazine-1,4-diium) tetraiodide
Molecular Formula	I.I.I.I.C36H62N4
SMILES	C[N+]1(CCCCCCCCCC[N+]2(C)CC[N+](C)(Cc3ccccc3)CC2)CC[N+](C)(Cc2ccccc2)CC1.[I-].[I-].[I-].[I-]
InChI	InChI=1S/C36H62N4.4HI/c1-37(25-29-39(3,30-26-37)33-35-19-13-11-14-20-35)23-17-9-7-5-6-8-10-18-24-38(2)27-31-40(4,32-28-38)34-36-21-15-12-16-22-36;;;;/h11-16,19-22H,5-10,17-18,23-34H2,1-4H3;4*1H/q+4;;;;/p-4
InChI Key	QXAKBAMFXGGJKB-UHFFFAOYSA-J
CanonicalSyTyLFy	93a041f5f649190
TotalMolweight	1058.52
Molecular Weight	550.916
MonoisotopicMass	550.497446
CLogP	-6.2104
CLogS	-2.114
H Acceptors	4
TotalSurfaceArea	453.78
Relative PSA	-0.067169
Drug-likeness	-7.9892
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	quart. ammonium
Shape Index	0.7
Molecula Flexibility	0.447
Molecular Complexity	0.73028
Fragments	5
Non HAtoms	40
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	15
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	28
Symmetricatoms	24
Amines	4
AlkylAmines	4

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356	ChemrytIQ
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
100-41-4	high	high	high	C8H10	106.167	-2.68	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385	ChemrytIQ
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411	ChemrytIQ
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895	ChemrytIQ
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574	ChemrytIQ
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213	ChemrytIQ
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216	ChemrytIQ
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322	ChemrytIQ
1000068-25-6	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951	ChemrytIQ
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926	ChemrytIQ
100-70-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218	ChemrytIQ
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
1000269-68-0	none	none	none	C14H24N4	248.373	0.99367	ChemrytIQ
100007-54-3	none	none	none	C28H30O13	574.533	-1.9839	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
100-22-1	high	high	none	C10H16N2	164.251	0.40939	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
100-71-0	none	none	none	C7H9N	107.155	-2.2725	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
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1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ