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

C49H45N2O2+ — CID 59137860

IUPAC3-[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
SMILESCN1/C(=C/C=C/C=C/C2=[N+](CCC(=O)O)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccc(-c3ccccc3)cc2)c2c1ccc1ccccc21
InChIInChI=1S/C49H44N2O2/c1-48(2)43(51(32-31-45(52)53)42-30-28-37-17-11-13-19-39(37)46(42)48)21-9-6-10-22-44-49(3,33-34-23-25-36(26-24-34)35-15-7-5-8-16-35)47-40-20-14-12-18-38(40)27-29-41(47)50(44)4/h5-30H,31-33H2,1-4H3/p+1
InChIKeyDGGKYWPCFILYOU-UHFFFAOYSA-O
MW693.91 g/mol
LogP11.16
Rot. Bonds9

About 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

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 (PubChem CID 59137860) has the molecular formula C49H45N2O2+ and a molecular weight of 693.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID59137860
Molecular FormulaC49H45N2O2+
Molecular Weight693.91 g/mol
Exact Mass693.35
IUPAC Name3-[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
SMILESCN1/C(=C/C=C/C=C/C2=[N+](CCC(=O)O)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccc(-c3ccccc3)cc2)c2c1ccc1ccccc21
InChIInChI=1S/C49H44N2O2/c1-48(2)43(51(32-31-45(52)53)42-30-28-37-17-11-13-19-39(37)46(42)48)21-9-6-10-22-44-49(3,33-34-23-25-36(26-24-34)35-15-7-5-8-16-35)47-40-20-14-12-18-38(40)27-29-41(47)50(44)4/h5-30H,31-33H2,1-4H3/p+1
InChIKeyDGGKYWPCFILYOU-UHFFFAOYSA-O
XLogP11.16
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.91
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid
CID 72526432
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-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid
CID 163782720
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
1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59172023
3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
CID 76796653
(2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 89424734
(2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 89424785
1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 91230901
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1/C(=C/C=C/C=C/C2=[N+](CCC(=O)O)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccc(-c3ccccc3)cc2)c2c1ccc1ccccc21.
What is the InChIKey of 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?
The InChIKey is DGGKYWPCFILYOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H44N2O2/c1-48(2)43(51(32-31-45(52)53)42-30-28-37-17-11-13-19-39(37)46(42)48)21-9-6-10-22-44-49(3,33-34-23-25-36(26-24-34)35-15-7-5-8-16-35)47-40-20-14-12-18-38(40)27-29-41(47)50(44)4/h5-30H,31-33H2,1-4H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 693.91 g/mol, XLogP of 11.16, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59137860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).