2-[(2'E)-2'-[(E)-3-[3,3-dimethyl-1-(2-phosphonoethyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]spiro[cyclobutane-1,3'-indole]-1'-yl]ethylphosphonic acid

C32H37N2O6P2+ — CID 59816296

IUPAC2-[(2'E)-2'-[(E)-3-[3,3-dimethyl-1-(2-phosphonoethyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]spiro[cyclobutane-1,3'-indole]-1'-yl]ethylphosphonic acid
SMILESCC1(C)C(/C=C/C=C2/N(CCP(=O)(O)O)c3ccccc3C23CCC3)=[N+](CCP(=O)(O)O)c2c1ccc1ccccc21
InChIInChI=1S/C32H36N2O6P2/c1-31(2)26-16-15-23-9-3-4-10-24(23)30(26)34(20-22-42(38,39)40)28(31)13-7-14-29-32(17-8-18-32)25-11-5-6-12-27(25)33(29)19-21-41(35,36)37/h3-7,9-16H,8,17-22H2,1-2H3,(H3-,35,36,37,38,39,40)/p+1
InChIKeyISNOFJQIAAXMEX-UHFFFAOYSA-O
MW607.60 g/mol
LogP5.95
Rot. Bonds8

About 2-[(2'E)-2'-[(E)-3-[3,3-dimethyl-1-(2-phosphonoethyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]spiro[cyclobutane-1,3'-indole]-1'-yl]ethylphosphonic acid

2-[(2'E)-2'-[(E)-3-[3,3-dimethyl-1-(2-phosphonoethyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]spiro[cyclobutane-1,3'-indole]-1'-yl]ethylphosphonic acid (PubChem CID 59816296) has the molecular formula C32H37N2O6P2+ and a molecular weight of 607.60 g/mol. Its IUPAC name is 2-[(2'E)-2'-[(E)-3-[3,3-dimethyl-1-(2-phosphonoethyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]spiro[cyclobutane-1,3'-indole]-1'-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2'E)-2'-[(E)-3-[3,3-dimethyl-1-(2-phosphonoethyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]spiro[cyclobutane-1,3'-indole]-1'-yl]ethylphosphonic acid
PubChem CID59816296
Molecular FormulaC32H37N2O6P2+
Molecular Weight607.60 g/mol
Exact Mass607.21
IUPAC Name2-[(2'E)-2'-[(E)-3-[3,3-dimethyl-1-(2-phosphonoethyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]spiro[cyclobutane-1,3'-indole]-1'-yl]ethylphosphonic acid
SMILESCC1(C)C(/C=C/C=C2/N(CCP(=O)(O)O)c3ccccc3C23CCC3)=[N+](CCP(=O)(O)O)c2c1ccc1ccccc21
InChIInChI=1S/C32H36N2O6P2/c1-31(2)26-16-15-23-9-3-4-10-24(23)30(26)34(20-22-42(38,39)40)28(31)13-7-14-29-32(17-8-18-32)25-11-5-6-12-27(25)33(29)19-21-41(35,36)37/h3-7,9-16H,8,17-22H2,1-2H3,(H3-,35,36,37,38,39,40)/p+1
InChIKeyISNOFJQIAAXMEX-UHFFFAOYSA-O
XLogP5.95
TPSA121.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.60
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 59137795
1,3,3-trimethyl-2-[(1E,3E,5Z)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium
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sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate
CID 2735058
1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane]
CID 90754419
2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate
CID 100988327
1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole
CID 59878167
3-propyl-2-[(1E,3E,5E,7E,9E)-9-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
CID 58434312
3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 76796723
(2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane]
CID 58434261
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
4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid
CID 59360630

Frequently Asked Questions

What is the IUPAC name of 2-[(2'E)-2'-[(E)-3-[3,3-dimethyl-1-(2-phosphonoethyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]spiro[cyclobutane-1,3'-indole]-1'-yl]ethylphosphonic acid?
The IUPAC name of 2-[(2'E)-2'-[(E)-3-[3,3-dimethyl-1-(2-phosphonoethyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]spiro[cyclobutane-1,3'-indole]-1'-yl]ethylphosphonic acid (CID 59816296) is 2-[(2'E)-2'-[(E)-3-[3,3-dimethyl-1-(2-phosphonoethyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]spiro[cyclobutane-1,3'-indole]-1'-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(2'E)-2'-[(E)-3-[3,3-dimethyl-1-(2-phosphonoethyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]spiro[cyclobutane-1,3'-indole]-1'-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(2'E)-2'-[(E)-3-[3,3-dimethyl-1-(2-phosphonoethyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]spiro[cyclobutane-1,3'-indole]-1'-yl]ethylphosphonic acid is CC1(C)C(/C=C/C=C2/N(CCP(=O)(O)O)c3ccccc3C23CCC3)=[N+](CCP(=O)(O)O)c2c1ccc1ccccc21.
What is the InChIKey of 2-[(2'E)-2'-[(E)-3-[3,3-dimethyl-1-(2-phosphonoethyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]spiro[cyclobutane-1,3'-indole]-1'-yl]ethylphosphonic acid?
The InChIKey is ISNOFJQIAAXMEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H36N2O6P2/c1-31(2)26-16-15-23-9-3-4-10-24(23)30(26)34(20-22-42(38,39)40)28(31)13-7-14-29-32(17-8-18-32)25-11-5-6-12-27(25)33(29)19-21-41(35,36)37/h3-7,9-16H,8,17-22H2,1-2H3,(H3-,35,36,37,38,39,40)/p+1.
What are the key properties of 2-[(2'E)-2'-[(E)-3-[3,3-dimethyl-1-(2-phosphonoethyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]spiro[cyclobutane-1,3'-indole]-1'-yl]ethylphosphonic acid?
2-[(2'E)-2'-[(E)-3-[3,3-dimethyl-1-(2-phosphonoethyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]spiro[cyclobutane-1,3'-indole]-1'-yl]ethylphosphonic acid has a molecular weight of 607.60 g/mol, XLogP of 5.95, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'E)-2'-[(E)-3-[3,3-dimethyl-1-(2-phosphonoethyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]spiro[cyclobutane-1,3'-indole]-1'-yl]ethylphosphonic acid is sourced from PubChem (CID 59816296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).