2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid

C42H56N3O13S2+ — CID 102463126

IUPAC2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid
SMILESCCC1/C(=C\C=C\C2=[N+](CCCCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C42H55N3O13S2/c1-6-29-30-19-17-27(59(53,54)55)23-32(30)41(2,3)31(29)13-12-15-36-42(4,5)33-24-28(60(56,57)58)18-20-34(33)45(36)22-11-7-8-16-37(46)43-21-10-9-14-35(40(51)52)44(25-38(47)48)26-39(49)50/h12-13,15,17-20,23-24,29,35H,6-11,14,16,21-22,25-26H2,1-5H3,(H5-,43,46,47,48,49,50,51,52,53,54,55,56,57,58)/p+1/b15-12+,31-13+
InChIKeyNBORUNXZNMSMRP-MYACRBNQSA-O
MW875.05 g/mol
LogP5.30
Rot. Bonds22

About 2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid

2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid (PubChem CID 102463126) has the molecular formula C42H56N3O13S2+ and a molecular weight of 875.05 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid
PubChem CID102463126
Molecular FormulaC42H56N3O13S2+
Molecular Weight875.05 g/mol
Exact Mass874.32
IUPAC Name2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid
SMILESCCC1/C(=C\C=C\C2=[N+](CCCCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C42H55N3O13S2/c1-6-29-30-19-17-27(59(53,54)55)23-32(30)41(2,3)31(29)13-12-15-36-42(4,5)33-24-28(60(56,57)58)18-20-34(33)45(36)22-11-7-8-16-37(46)43-21-10-9-14-35(40(51)52)44(25-38(47)48)26-39(49)50/h12-13,15,17-20,23-24,29,35H,6-11,14,16,21-22,25-26H2,1-5H3,(H5-,43,46,47,48,49,50,51,52,53,54,55,56,57,58)/p+1/b15-12+,31-13+
InChIKeyNBORUNXZNMSMRP-MYACRBNQSA-O
XLogP5.30
TPSA255.99 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.05
LogP ≤ 55.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid
CID 90899108
3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid
CID 76600485
6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123535919
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
2-[3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 100912272
2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 164886380
1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 163285572
2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-1-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 146018932
2-[(2E,4E)-5-[3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163285027
6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 58937777
ethane;6-[6-[5-hydroxysulfanyl-2-[(1E,3E,5Z)-5-(5-hydroxysulfanyl-3,3-dimethyl-1H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]-2-(methylamino)hexanoic acid
CID 172626024
(2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 10259074

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid (CID 102463126) is 2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid is CCC1/C(=C\C=C\C2=[N+](CCCCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid?
The InChIKey is NBORUNXZNMSMRP-MYACRBNQSA-O. The full InChI is InChI=1S/C42H55N3O13S2/c1-6-29-30-19-17-27(59(53,54)55)23-32(30)41(2,3)31(29)13-12-15-36-42(4,5)33-24-28(60(56,57)58)18-20-34(33)45(36)22-11-7-8-16-37(46)43-21-10-9-14-35(40(51)52)44(25-38(47)48)26-39(49)50/h12-13,15,17-20,23-24,29,35H,6-11,14,16,21-22,25-26H2,1-5H3,(H5-,43,46,47,48,49,50,51,52,53,54,55,56,57,58)/p+1/b15-12+,31-13+.
What are the key properties of 2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid?
2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid has a molecular weight of 875.05 g/mol, XLogP of 5.30, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoic acid is sourced from PubChem (CID 102463126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).