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

C57H82N3+ — CID 171840933

IUPAC6-[(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
SMILESCC.CC.CCC(C)CCCCCC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCCN(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C53H70N3.2C2H6/c1-9-41(2)27-17-13-14-25-39-55-46-36-34-42-28-20-22-30-44(42)50(46)52(3,4)48(55)32-18-11-10-12-19-33-49-53(5,6)51-45-31-23-21-29-43(45)35-37-47(51)56(49)40-26-16-15-24-38-54(7)8;2*1-2/h10-12,18-23,28-37,41H,9,13-17,24-27,38-40H2,1-8H3;2*1-2H3/q+1;;
InChIKeyALTVIEPFHWCPIT-UHFFFAOYSA-N
MW809.30 g/mol
LogP15.89
Rot. Bonds19

About 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

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 (PubChem CID 171840933) has the molecular formula C57H82N3+ and a molecular weight of 809.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID171840933
Molecular FormulaC57H82N3+
Molecular Weight809.30 g/mol
Exact Mass808.65
IUPAC Name6-[(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
SMILESCC.CC.CCC(C)CCCCCC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCCN(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C53H70N3.2C2H6/c1-9-41(2)27-17-13-14-25-39-55-46-36-34-42-28-20-22-30-44(42)50(46)52(3,4)48(55)32-18-11-10-12-19-33-49-53(5,6)51-45-31-23-21-29-43(45)35-37-47(51)56(49)40-26-16-15-24-38-54(7)8;2*1-2/h10-12,18-23,28-37,41H,9,13-17,24-27,38-40H2,1-8H3;2*1-2H3/q+1;;
InChIKeyALTVIEPFHWCPIT-UHFFFAOYSA-N
XLogP15.89
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.30
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 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 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
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
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
(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
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-[(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-[(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
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
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
4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 135673376

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CCC(C)CCCCCC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCCN(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 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?
The InChIKey is ALTVIEPFHWCPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70N3.2C2H6/c1-9-41(2)27-17-13-14-25-39-55-46-36-34-42-28-20-22-30-44(42)50(46)52(3,4)48(55)32-18-11-10-12-19-33-49-53(5,6)51-45-31-23-21-29-43(45)35-37-47(51)56(49)40-26-16-15-24-38-54(7)8;2*1-2/h10-12,18-23,28-37,41H,9,13-17,24-27,38-40H2,1-8H3;2*1-2H3/q+1;;.
What are the key properties of 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?
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 has a molecular weight of 809.30 g/mol, XLogP of 15.89, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171840933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).