8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol

C48H59N2O2S+ — CID 170959759

IUPAC8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol
SMILESCCC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C/C=C2\N(CCCCS)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CO
InChIInChI=1S/C47H54N2OS.CH4O/c1-6-37(50)23-11-10-18-32-48-40-30-28-35-21-14-16-24-38(35)44(40)46(2,3)42(48)26-12-8-7-9-13-27-43-47(4,5)45-39-25-17-15-22-36(39)29-31-41(45)49(43)33-19-20-34-51;1-2/h7-9,12-17,21-22,24-31H,6,10-11,18-20,23,32-34H2,1-5H3;2H,1H3/p+1
InChIKeyCONYXFLAJXXUJY-UHFFFAOYSA-O
MW728.08 g/mol
LogP11.58
Rot. Bonds15

About 8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol

8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol (PubChem CID 170959759) has the molecular formula C48H59N2O2S+ and a molecular weight of 728.08 g/mol. Its IUPAC name is 8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol.

Molecular Properties

Compound Name8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol
PubChem CID170959759
Molecular FormulaC48H59N2O2S+
Molecular Weight728.08 g/mol
Exact Mass727.43
IUPAC Name8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol
SMILESCCC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C/C=C2\N(CCCCS)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CO
InChIInChI=1S/C47H54N2OS.CH4O/c1-6-37(50)23-11-10-18-32-48-40-30-28-35-21-14-16-24-38(35)44(40)46(2,3)42(48)26-12-8-7-9-13-27-43-47(4,5)45-39-25-17-15-22-36(39)29-31-41(45)49(43)33-19-20-34-51;1-2/h7-9,12-17,21-22,24-31H,6,10-11,18-20,23,32-34H2,1-5H3;2H,1H3/p+1
InChIKeyCONYXFLAJXXUJY-UHFFFAOYSA-O
XLogP11.58
TPSA43.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.08
LogP ≤ 511.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol with MolForge

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Related Compounds

11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid
CID 53259770
10-[2-[(E,3Z)-3-[3-(8-carboxyoctyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]decanoic acid
CID 54674346
acetaldehyde;formaldehyde;(2Z)-3-hexyl-2-[(2E,4E,6E)-7-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indole
CID 144810967
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
4-[(2Z)-2-[(2E,4E,6E)-7-[3-(7-carboxyheptyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169149840
4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 58122269
6-[2-[(1E,3E,5E)-5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 168787185
3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol
CID 177398297
sodium 4-[2-[(2E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169410069
(4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate
CID 160731893

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol?
The IUPAC name of 8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol (CID 170959759) is 8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol.
What is the SMILES notation for 8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol?
The canonical SMILES for 8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol is CCC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C/C=C2\N(CCCCS)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CO.
What is the InChIKey of 8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol?
The InChIKey is CONYXFLAJXXUJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H54N2OS.CH4O/c1-6-37(50)23-11-10-18-32-48-40-30-28-35-21-14-16-24-38(35)44(40)46(2,3)42(48)26-12-8-7-9-13-27-43-47(4,5)45-39-25-17-15-22-36(39)29-31-41(45)49(43)33-19-20-34-51;1-2/h7-9,12-17,21-22,24-31H,6,10-11,18-20,23,32-34H2,1-5H3;2H,1H3/p+1.
What are the key properties of 8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol?
8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol has a molecular weight of 728.08 g/mol, XLogP of 11.58, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol is sourced from PubChem (CID 170959759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).