[(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate

C36H47N2O8P2- — CID 59360591

IUPAC[(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(P(=O)([O-])OC)cc3C2(C)C)C(C)(CCCCCC(=O)O)c2cc(P(=O)([O-])OC)ccc21
InChIInChI=1S/C36H48N2O8P2/c1-8-37-30-21-19-26(47(41,42)45-6)24-28(30)35(3,4)32(37)16-12-10-13-17-33-36(5,23-15-11-14-18-34(39)40)29-25-27(48(43,44)46-7)20-22-31(29)38(33)9-2/h10,12-13,16-17,19-22,24-25H,8-9,11,14-15,18,23H2,1-7H3,(H2-,39,40,41,42,43,44)/p-1
InChIKeyIXNIOMZKHKKCCY-UHFFFAOYSA-M
MW697.73 g/mol
LogP5.56
Rot. Bonds15

About [(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate

[(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate (PubChem CID 59360591) has the molecular formula C36H47N2O8P2- and a molecular weight of 697.73 g/mol. Its IUPAC name is [(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate.

Molecular Properties

Compound Name[(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate
PubChem CID59360591
Molecular FormulaC36H47N2O8P2-
Molecular Weight697.73 g/mol
Exact Mass697.28
IUPAC Name[(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(P(=O)([O-])OC)cc3C2(C)C)C(C)(CCCCCC(=O)O)c2cc(P(=O)([O-])OC)ccc21
InChIInChI=1S/C36H48N2O8P2/c1-8-37-30-21-19-26(47(41,42)45-6)24-28(30)35(3,4)32(37)16-12-10-13-17-33-36(5,23-15-11-14-18-34(39)40)29-25-27(48(43,44)46-7)20-22-31(29)38(33)9-2/h10,12-13,16-17,19-22,24-25H,8-9,11,14-15,18,23H2,1-7H3,(H2-,39,40,41,42,43,44)/p-1
InChIKeyIXNIOMZKHKKCCY-UHFFFAOYSA-M
XLogP5.56
TPSA142.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.73
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(1E,3E,5E)-5-[5-bis(2-methoxy-2-oxoethoxy)phosphoryl-1-ethyl-3-methyl-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-yl]-(carboxymethoxy)phosphoryl]oxyacetic acid
CID 59360610
6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid
CID 76652540
6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid
CID 123503840
1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
CID 149371868
1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
CID 146775153
6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 88564113
6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 90386416
(2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate
CID 90386499
2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
CID 172807603
6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid
CID 72579175
6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123313211
6-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid
CID 90396070

Frequently Asked Questions

What is the IUPAC name of [(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate?
The IUPAC name of [(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate (CID 59360591) is [(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate.
What is the SMILES notation for [(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate?
The canonical SMILES for [(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate is CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(P(=O)([O-])OC)cc3C2(C)C)C(C)(CCCCCC(=O)O)c2cc(P(=O)([O-])OC)ccc21.
What is the InChIKey of [(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate?
The InChIKey is IXNIOMZKHKKCCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H48N2O8P2/c1-8-37-30-21-19-26(47(41,42)45-6)24-28(30)35(3,4)32(37)16-12-10-13-17-33-36(5,23-15-11-14-18-34(39)40)29-25-27(48(43,44)46-7)20-22-31(29)38(33)9-2/h10,12-13,16-17,19-22,24-25H,8-9,11,14-15,18,23H2,1-7H3,(H2-,39,40,41,42,43,44)/p-1.
What are the key properties of [(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate?
[(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate has a molecular weight of 697.73 g/mol, XLogP of 5.56, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate is sourced from PubChem (CID 59360591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).