3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid

C41H46N2O2 — CID 145337998

IUPAC3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
SMILESCCCN1/C(=C/C=C/C=C/C=C/CC(C)(C)c2c(NCCC(=O)O)ccc3ccccc23)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C41H46N2O2/c1-6-29-43-35-25-23-31-18-13-15-20-33(31)39(35)41(4,5)36(43)21-11-9-7-8-10-16-27-40(2,3)38-32-19-14-12-17-30(32)22-24-34(38)42-28-26-37(44)45/h7-25,42H,6,26-29H2,1-5H3,(H,44,45)/b8-7+,11-9+,16-10+,36-21+
InChIKeyVILPFDDDHDKCTC-PGDOGHRWSA-N
MW598.83 g/mol
LogP10.31
Rot. Bonds12

About 3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid

3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid (PubChem CID 145337998) has the molecular formula C41H46N2O2 and a molecular weight of 598.83 g/mol. Its IUPAC name is 3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
PubChem CID145337998
Molecular FormulaC41H46N2O2
Molecular Weight598.83 g/mol
Exact Mass598.36
IUPAC Name3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
SMILESCCCN1/C(=C/C=C/C=C/C=C/CC(C)(C)c2c(NCCC(=O)O)ccc3ccccc23)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C41H46N2O2/c1-6-29-43-35-25-23-31-18-13-15-20-33(31)39(35)41(4,5)36(43)21-11-9-7-8-10-16-27-40(2,3)38-32-19-14-12-17-30(32)22-24-34(38)42-28-26-37(44)45/h7-25,42H,6,26-29H2,1-5H3,(H,44,45)/b8-7+,11-9+,16-10+,36-21+
InChIKeyVILPFDDDHDKCTC-PGDOGHRWSA-N
XLogP10.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 510.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
CID 145242614
(2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate
CID 144847971
4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid
CID 89333062
4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid
CID 170389088
6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid
CID 74408733
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
(2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole
CID 122536701
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
(2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane
CID 171840911
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
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-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid (CID 145337998) is 3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid is CCCN1/C(=C/C=C/C=C/C=C/CC(C)(C)c2c(NCCC(=O)O)ccc3ccccc23)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid?
The InChIKey is VILPFDDDHDKCTC-PGDOGHRWSA-N. The full InChI is InChI=1S/C41H46N2O2/c1-6-29-43-35-25-23-31-18-13-15-20-33(31)39(35)41(4,5)36(43)21-11-9-7-8-10-16-27-40(2,3)38-32-19-14-12-17-30(32)22-24-34(38)42-28-26-37(44)45/h7-25,42H,6,26-29H2,1-5H3,(H,44,45)/b8-7+,11-9+,16-10+,36-21+.
What are the key properties of 3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid?
3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid has a molecular weight of 598.83 g/mol, XLogP of 10.31, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid is sourced from PubChem (CID 145337998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).