6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride

C44H48ClN3O — CID 165429183

IUPAC6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride
SMILESC#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2/N(CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Cl-]
InChIInChI=1S/C44H47N3O.ClH/c1-7-30-45-40(48)25-13-10-18-31-47-37-29-27-33-20-15-17-22-35(33)42(37)44(5,6)39(47)24-12-9-11-23-38-43(3,4)41-34-21-16-14-19-32(34)26-28-36(41)46(38)8-2;/h1,9,11-12,14-17,19-24,26-29H,8,10,13,18,25,30-31H2,2-6H3;1H
InChIKeyMRIASOGGINCJNY-UHFFFAOYSA-N
MW670.34 g/mol
LogP6.50
Rot. Bonds11

About 6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride

6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride (PubChem CID 165429183) has the molecular formula C44H48ClN3O and a molecular weight of 670.34 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride.

Molecular Properties

Compound Name6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride
PubChem CID165429183
Molecular FormulaC44H48ClN3O
Molecular Weight670.34 g/mol
Exact Mass669.35
IUPAC Name6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride
SMILESC#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2/N(CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Cl-]
InChIInChI=1S/C44H47N3O.ClH/c1-7-30-45-40(48)25-13-10-18-31-47-37-29-27-33-20-15-17-22-35(33)42(37)44(5,6)39(47)24-12-9-11-23-38-43(3,4)41-34-21-16-14-19-32(34)26-28-36(41)46(38)8-2;/h1,9,11-12,14-17,19-24,26-29H,8,10,13,18,25,30-31H2,2-6H3;1H
InChIKeyMRIASOGGINCJNY-UHFFFAOYSA-N
XLogP6.50
TPSA35.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.34
LogP ≤ 56.50
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride with MolForge

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Related Compounds

(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 169494090
4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 157246099
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride?
The IUPAC name of 6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride (CID 165429183) is 6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride.
What is the SMILES notation for 6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride?
The canonical SMILES for 6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride is C#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2/N(CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Cl-].
What is the InChIKey of 6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride?
The InChIKey is MRIASOGGINCJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N3O.ClH/c1-7-30-45-40(48)25-13-10-18-31-47-37-29-27-33-20-15-17-22-35(33)42(37)44(5,6)39(47)24-12-9-11-23-38-43(3,4)41-34-21-16-14-19-32(34)26-28-36(41)46(38)8-2;/h1,9,11-12,14-17,19-24,26-29H,8,10,13,18,25,30-31H2,2-6H3;1H.
What are the key properties of 6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride?
6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride has a molecular weight of 670.34 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride is sourced from PubChem (CID 165429183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).