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

C49H51N4O9+ — CID 173484529

IUPAC2-[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
SMILESCC1(C)C(=CC=CC=CC=CC2=[N+](CCC(=O)NC(CC(=O)O)C(=O)O)c3ccc4ccccc4c3C2(C)C)N(CCC(=O)NC(C=O)CC(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C49H50N4O9/c1-48(2)39(52(26-24-41(55)50-33(30-54)28-43(57)58)37-22-20-31-14-10-12-16-34(31)45(37)48)18-8-6-5-7-9-19-40-49(3,4)46-35-17-13-11-15-32(35)21-23-38(46)53(40)27-25-42(56)51-36(47(61)62)29-44(59)60/h5-23,30,33,36H,24-29H2,1-4H3,(H4-,50,51,55,56,57,58,59,60,61,62)/p+1
InChIKeyGYFRMGWGSHNJEP-UHFFFAOYSA-O
MW839.97 g/mol
LogP6.70
Rot. Bonds18

About 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

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 (PubChem CID 173484529) has the molecular formula C49H51N4O9+ and a molecular weight of 839.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID173484529
Molecular FormulaC49H51N4O9+
Molecular Weight839.97 g/mol
Exact Mass839.37
IUPAC Name2-[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
SMILESCC1(C)C(=CC=CC=CC=CC2=[N+](CCC(=O)NC(CC(=O)O)C(=O)O)c3ccc4ccccc4c3C2(C)C)N(CCC(=O)NC(C=O)CC(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C49H50N4O9/c1-48(2)39(52(26-24-41(55)50-33(30-54)28-43(57)58)37-22-20-31-14-10-12-16-34(31)45(37)48)18-8-6-5-7-9-19-40-49(3,4)46-35-17-13-11-15-32(35)21-23-38(46)53(40)27-25-42(56)51-36(47(61)62)29-44(59)60/h5-23,30,33,36H,24-29H2,1-4H3,(H4-,50,51,55,56,57,58,59,60,61,62)/p+1
InChIKeyGYFRMGWGSHNJEP-UHFFFAOYSA-O
XLogP6.70
TPSA193.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.97
LogP ≤ 56.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide
CID 53259935
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
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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(=CC=CC=CC=CC2=[N+](CCC(=O)NC(CC(=O)O)C(=O)O)c3ccc4ccccc4c3C2(C)C)N(CCC(=O)NC(C=O)CC(=O)O)c2ccc3ccccc3c21.
What is the InChIKey of 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?
The InChIKey is GYFRMGWGSHNJEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H50N4O9/c1-48(2)39(52(26-24-41(55)50-33(30-54)28-43(57)58)37-22-20-31-14-10-12-16-34(31)45(37)48)18-8-6-5-7-9-19-40-49(3,4)46-35-17-13-11-15-32(35)21-23-38(46)53(40)27-25-42(56)51-36(47(61)62)29-44(59)60/h5-23,30,33,36H,24-29H2,1-4H3,(H4-,50,51,55,56,57,58,59,60,61,62)/p+1.
What are the key properties of 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?
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 has a molecular weight of 839.97 g/mol, XLogP of 6.70, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173484529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).