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

C51H71N4O17P2+ — CID 59360610

IUPAC2-[[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
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(P(=O)(OCC(=O)O)OCC(=O)O)cc3C2(C)C)C(C)(CCCCCC(=O)NCCNC(=O)OC(C)(C)C)c2cc(P(=O)(OCC(=O)OC)OCC(=O)OC)ccc21
InChIInChI=1S/C51H70N4O17P2/c1-11-54-39-24-22-35(73(64,68-31-44(57)58)69-32-45(59)60)29-37(39)50(6,7)41(54)19-15-13-16-20-42-51(8,26-18-14-17-21-43(56)52-27-28-53-48(63)72-49(3,4)5)38-30-36(23-25-40(38)55(42)12-2)74(65,70-33-46(61)66-9)71-34-47(62)67-10/h13,15-16,19-20,22-25,29-30H,11-12,14,17-18,21,26-28,31-34H2,1-10H3,(H3-,52,53,56,57,58,59,60,63)/p+1
InChIKeyKSDWPQLUOPZUNT-UHFFFAOYSA-O
MW1074.09 g/mol
LogP6.69
Rot. Bonds28

About 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

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 (PubChem CID 59360610) has the molecular formula C51H71N4O17P2+ and a molecular weight of 1074.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID59360610
Molecular FormulaC51H71N4O17P2+
Molecular Weight1074.09 g/mol
Exact Mass1073.43
IUPAC Name2-[[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
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(P(=O)(OCC(=O)O)OCC(=O)O)cc3C2(C)C)C(C)(CCCCCC(=O)NCCNC(=O)OC(C)(C)C)c2cc(P(=O)(OCC(=O)OC)OCC(=O)OC)ccc21
InChIInChI=1S/C51H70N4O17P2/c1-11-54-39-24-22-35(73(64,68-31-44(57)58)69-32-45(59)60)29-37(39)50(6,7)41(54)19-15-13-16-20-42-51(8,26-18-14-17-21-43(56)52-27-28-53-48(63)72-49(3,4)5)38-30-36(23-25-40(38)55(42)12-2)74(65,70-33-46(61)66-9)71-34-47(62)67-10/h13,15-16,19-20,22-25,29-30H,11-12,14,17-18,21,26-28,31-34H2,1-10H3,(H3-,52,53,56,57,58,59,60,63)/p+1
InChIKeyKSDWPQLUOPZUNT-UHFFFAOYSA-O
XLogP6.69
TPSA271.94 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.09
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze 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 with MolForge

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Related Compounds

[(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
2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163285716
[4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate
CID 143962357
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
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-[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
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
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
(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
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
(2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 172653571

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(P(=O)(OCC(=O)O)OCC(=O)O)cc3C2(C)C)C(C)(CCCCCC(=O)NCCNC(=O)OC(C)(C)C)c2cc(P(=O)(OCC(=O)OC)OCC(=O)OC)ccc21.
What is the InChIKey of 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?
The InChIKey is KSDWPQLUOPZUNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H70N4O17P2/c1-11-54-39-24-22-35(73(64,68-31-44(57)58)69-32-45(59)60)29-37(39)50(6,7)41(54)19-15-13-16-20-42-51(8,26-18-14-17-21-43(56)52-27-28-53-48(63)72-49(3,4)5)38-30-36(23-25-40(38)55(42)12-2)74(65,70-33-46(61)66-9)71-34-47(62)67-10/h13,15-16,19-20,22-25,29-30H,11-12,14,17-18,21,26-28,31-34H2,1-10H3,(H3-,52,53,56,57,58,59,60,63)/p+1.
What are the key properties of 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?
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 has a molecular weight of 1074.09 g/mol, XLogP of 6.69, 28 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59360610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).