6,6',7-Trimethoxy-2,2,2',2'-tetramethyloxyacanthan-2,2'-diium-12'-olate iodide--hydrogen iodide (1/1/1)

CAS Number: 61646-17-1

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C[N+](C)(CCc1c2)[C@@H](Cc(cc3)cc(Oc4ccc(C[C@@H]5[N+](C)(C)CCc(cc6OC)c5c(O5)c6OC)cc4)c3[O-])c1cc5c2OC.[I-].I

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

HI.I.C39H45N2O6

Molecular Weight

637.794

Drug-likeness

-0.9209

CAS

61646-17-1

InChI key

CPFFNJHDKASHLH-YBZGWEFGSA-M

SMILES

C[N+](C)(CCc1c2)[C@@H](Cc(cc3)cc(Oc4ccc(C[C@@H]5[N+](C)(C)CCc(cc6OC)c5c(O5)c6OC)cc4)c3[O-])c1cc5c2OC.[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	61646-17-1
Molecule Name	6,6',7-Trimethoxy-2,2,2',2'-tetramethyloxyacanthan-2,2'-diium-12'-olate iodide--hydrogen iodide (1/1/1)
Molecular Formula	HI.I.C39H45N2O6
SMILES	C[N+](C)(CCc1c2)[C@@H](Cc(cc3)cc(Oc4ccc(C[C@@H]5[N+](C)(C)CCc(cc6OC)c5c(O5)c6OC)cc4)c3[O-])c1cc5c2OC.[I-].I
InChI	InChI=1S/C39H45N2O6.2HI/c1-40(2)16-14-26-21-34(43-5)35-23-29(26)30(40)19-25-10-13-32(42)33(20-25)46-28-11-8-24(9-12-28)18-31-37-27(15-17-41(31,3)4)22-36(44-6)38(45-7)39(37)47-35;;/h8-13,20-23,30-31H,14-19H2,1-7H3;2*1H/q+1;;/p-1/t30-,31-;;/m0../s1
InChI Key	CPFFNJHDKASHLH-YBZGWEFGSA-M
CanonicalSyTyLFy	a284e0344844d8af
TotalMolweight	892.602
Molecular Weight	637.794
MonoisotopicMass	637.327763
CLogP	-1.5541
CLogS	-6.49
H Acceptors	8
TotalSurfaceArea	474.71
Relative PSA	0.10331
PolarSurfaceArea	69.21
Drug-likeness	-0.9209
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	quart. ammonium
Shape Index	0.34043
Molecula Flexibility	0.27077
Molecular Complexity	1.0007
Fragments	3
Non HAtoms	47
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	2
Rotatable Bond	3
Rings Closures	7
Small Rings	6
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	23
Symmetricatoms	4
Amines	2
AlkylAmines	2
StereoCon	this enantiomer

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-22-1	high	high	none	C10H16N2	164.251	0.40939	ChemrytIQ
100-47-0	high	none	high	C7H5N	103.124	-6.0498	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895	ChemrytIQ
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943	ChemrytIQ
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
100-07-2	high	high	low	C8H7O2Cl	170.595	-10.49	ChemrytIQ
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608	ChemrytIQ
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
100-29-8	none	none	none	C8H9NO3	167.163	-8.928	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
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1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275	ChemrytIQ
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1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
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100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
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1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299	ChemrytIQ
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712	ChemrytIQ
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100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
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100-57-2	high	low	low	C6H6OHg	294.703	-2.3891	ChemrytIQ
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100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
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