2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid

C44H42N3O7+ — CID 173488691

IUPAC2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid
SMILESC=c1c(=CC=CC=CC=CC2=[N+](CCC(=O)O)c3ccc4ccccc4c3C2(C)C)n(CCC(=O)NC(CC(=O)O)C(=O)O)c2ccc3ccccc3c12
InChIInChI=1S/C44H41N3O7/c1-28-34(46(25-23-38(48)45-33(43(53)54)27-40(51)52)35-21-19-29-13-9-11-15-31(29)41(28)35)17-7-5-4-6-8-18-37-44(2,3)42-32-16-12-10-14-30(32)20-22-36(42)47(37)26-24-39(49)50/h4-22,33H,1,23-27H2,2-3H3,(H3-,45,48,49,50,51,52,53,54)/p+1
InChIKeyQRXURPWTLLTZFQ-UHFFFAOYSA-O
MW724.83 g/mol
LogP5.79
Rot. Bonds14

About 2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid

2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid (PubChem CID 173488691) has the molecular formula C44H42N3O7+ and a molecular weight of 724.83 g/mol. Its IUPAC name is 2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid
PubChem CID173488691
Molecular FormulaC44H42N3O7+
Molecular Weight724.83 g/mol
Exact Mass724.30
IUPAC Name2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid
SMILESC=c1c(=CC=CC=CC=CC2=[N+](CCC(=O)O)c3ccc4ccccc4c3C2(C)C)n(CCC(=O)NC(CC(=O)O)C(=O)O)c2ccc3ccccc3c12
InChIInChI=1S/C44H41N3O7/c1-28-34(46(25-23-38(48)45-33(43(53)54)27-40(51)52)35-21-19-29-13-9-11-15-31(29)41(28)35)17-7-5-4-6-8-18-37-44(2,3)42-32-16-12-10-14-30(32)20-22-36(42)47(37)26-24-39(49)50/h4-22,33H,1,23-27H2,2-3H3,(H3-,45,48,49,50,51,52,53,54)/p+1
InChIKeyQRXURPWTLLTZFQ-UHFFFAOYSA-O
XLogP5.79
TPSA148.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.83
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid with MolForge

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Related Compounds

2-[3-[2-[7-[3-[3-[(1-carboxy-3-oxopropan-2-yl)amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoylamino]butanedioic acid
CID 173484529
2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid
CID 72626689
3-[2-[(1E,3E,5E)-5-[1,3-dimethyl-1-[(4-phenylphenyl)methyl]benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 59137860
3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 54674344
3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate
CID 59025227
(3R)-4-amino-3-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 91936295
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-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid
CID 59816287
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid?
The IUPAC name of 2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid (CID 173488691) is 2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid.
What is the SMILES notation for 2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid?
The canonical SMILES for 2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid is C=c1c(=CC=CC=CC=CC2=[N+](CCC(=O)O)c3ccc4ccccc4c3C2(C)C)n(CCC(=O)NC(CC(=O)O)C(=O)O)c2ccc3ccccc3c12.
What is the InChIKey of 2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid?
The InChIKey is QRXURPWTLLTZFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H41N3O7/c1-28-34(46(25-23-38(48)45-33(43(53)54)27-40(51)52)35-21-19-29-13-9-11-15-31(29)41(28)35)17-7-5-4-6-8-18-37-44(2,3)42-32-16-12-10-14-30(32)20-22-36(42)47(37)26-24-39(49)50/h4-22,33H,1,23-27H2,2-3H3,(H3-,45,48,49,50,51,52,53,54)/p+1.
What are the key properties of 2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid?
2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid has a molecular weight of 724.83 g/mol, XLogP of 5.79, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylidenebenzo[e]indol-3-yl]propanoylamino]butanedioic acid is sourced from PubChem (CID 173488691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).