2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride

C62H86ClN3O — CID 159623196

IUPAC2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride
SMILESCC(C)C1CC2(CCCCC2)N(O)C12CCCCC2.CCCCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Cl-]
InChIInChI=1S/C45H55N2.C17H31NO.ClH/c1-8-9-31-46-38-29-27-34-21-15-17-23-36(34)42(38)44(4,5)40(46)25-13-10-14-26-41-45(6,7)43-37-24-18-16-22-35(37)28-30-39(43)47(41)32-19-11-12-20-33(2)3;1-14(2)15-13-16(9-5-3-6-10-16)18(19)17(15)11-7-4-8-12-17;/h10,13-18,21-30,33H,8-9,11-12,19-20,31-32H2,1-7H3;14-15,19H,3-13H2,1-2H3;1H/q+1;;/p-1
InChIKeyJGXJTUTYLGHBMA-UHFFFAOYSA-M
MW924.84 g/mol
LogP13.94
Rot. Bonds13

About 2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride

2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride (PubChem CID 159623196) has the molecular formula C62H86ClN3O and a molecular weight of 924.84 g/mol. Its IUPAC name is 2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride.

Molecular Properties

Compound Name2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride
PubChem CID159623196
Molecular FormulaC62H86ClN3O
Molecular Weight924.84 g/mol
Exact Mass923.65
IUPAC Name2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride
SMILESCC(C)C1CC2(CCCCC2)N(O)C12CCCCC2.CCCCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Cl-]
InChIInChI=1S/C45H55N2.C17H31NO.ClH/c1-8-9-31-46-38-29-27-34-21-15-17-23-36(34)42(38)44(4,5)40(46)25-13-10-14-26-41-45(6,7)43-37-24-18-16-22-35(37)28-30-39(43)47(41)32-19-11-12-20-33(2)3;1-14(2)15-13-16(9-5-3-6-10-16)18(19)17(15)11-7-4-8-12-17;/h10,13-18,21-30,33H,8-9,11-12,19-20,31-32H2,1-7H3;14-15,19H,3-13H2,1-2H3;1H/q+1;;/p-1
InChIKeyJGXJTUTYLGHBMA-UHFFFAOYSA-M
XLogP13.94
TPSA29.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.84
LogP ≤ 513.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride with MolForge

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Related Compounds

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
(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole
CID 58151702
2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole
CID 76689767
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
6-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(7-methylnonyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N,N-dimethylhexan-1-amine;ethane
CID 171840933
(2Z)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(2E,4E)-5-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;chloride;triperchlorate
CID 158972867
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
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
1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane
CID 161495773
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride?
The IUPAC name of 2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride (CID 159623196) is 2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride.
What is the SMILES notation for 2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride?
The canonical SMILES for 2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride is CC(C)C1CC2(CCCCC2)N(O)C12CCCCC2.CCCCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Cl-].
What is the InChIKey of 2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride?
The InChIKey is JGXJTUTYLGHBMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H55N2.C17H31NO.ClH/c1-8-9-31-46-38-29-27-34-21-15-17-23-36(34)42(38)44(4,5)40(46)25-13-10-14-26-41-45(6,7)43-37-24-18-16-22-35(37)28-30-39(43)47(41)32-19-11-12-20-33(2)3;1-14(2)15-13-16(9-5-3-6-10-16)18(19)17(15)11-7-4-8-12-17;/h10,13-18,21-30,33H,8-9,11-12,19-20,31-32H2,1-7H3;14-15,19H,3-13H2,1-2H3;1H/q+1;;/p-1.
What are the key properties of 2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride?
2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride has a molecular weight of 924.84 g/mol, XLogP of 13.94, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium;7-hydroxy-14-propan-2-yl-7-azadispiro[5.1.58.26]pentadecane;chloride is sourced from PubChem (CID 159623196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).