3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid

C55H62N3O14S4+ — CID 168819730

IUPAC3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid
SMILESCC1(C)C(/C=C/C2=C(Nc3ccc(CCC(=O)O)cc3)/C(=C/C=C3/N(CCCCSOOO)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc3cc(SOOO)ccc3c21
InChIInChI=1S/C55H61N3O14S4/c1-54(2)49(58(31-6-8-33-75(63,64)65)46-25-15-39-34-42(74-72-70-62)21-23-44(39)51(46)54)28-18-38-11-9-10-37(53(38)56-41-19-12-36(13-20-41)14-29-50(59)60)17-27-48-55(3,4)52-45-24-22-43(76(66,67)68)35-40(45)16-26-47(52)57(48)30-5-7-32-73-71-69-61/h12-13,15-28,34-35H,5-11,14,29-33H2,1-4H3,(H5,59,60,61,62,63,64,65,66,67,68)/p+1/b37-17+,48-27+
InChIKeyBGJOEGXUSVGQGR-XTTLEPRASA-O
MW1117.38 g/mol
LogP12.29
Rot. Bonds24

About 3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid

3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid (PubChem CID 168819730) has the molecular formula C55H62N3O14S4+ and a molecular weight of 1117.38 g/mol. Its IUPAC name is 3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid
PubChem CID168819730
Molecular FormulaC55H62N3O14S4+
Molecular Weight1117.38 g/mol
Exact Mass1116.31
IUPAC Name3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid
SMILESCC1(C)C(/C=C/C2=C(Nc3ccc(CCC(=O)O)cc3)/C(=C/C=C3/N(CCCCSOOO)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc3cc(SOOO)ccc3c21
InChIInChI=1S/C55H61N3O14S4/c1-54(2)49(58(31-6-8-33-75(63,64)65)46-25-15-39-34-42(74-72-70-62)21-23-44(39)51(46)54)28-18-38-11-9-10-37(53(38)56-41-19-12-36(13-20-41)14-29-50(59)60)17-27-48-55(3,4)52-45-24-22-43(76(66,67)68)35-40(45)16-26-47(52)57(48)30-5-7-32-73-71-69-61/h12-13,15-28,34-35H,5-11,14,29-33H2,1-4H3,(H5,59,60,61,62,63,64,65,66,67,68)/p+1/b37-17+,48-27+
InChIKeyBGJOEGXUSVGQGR-XTTLEPRASA-O
XLogP12.29
TPSA241.70 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001117.38
LogP ≤ 512.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-7-sulfonic acid
CID 72502482
4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate
CID 162084553
(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 162785600
(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 167208037
2-[2-[3-[2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-[6-[2-(2-methylidene-5-oxopyrrol-1-yl)ethylamino]-6-oxohexyl]benzo[e]indol-3-ium-7-sulfonic acid
CID 159170375
3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]phenyl]propanoic acid
CID 122534772
4-[(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
CID 162475745
2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid
CID 118151144
4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
CID 58864850
2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid
CID 76598216
4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate
CID 131698240
2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid
CID 168819712

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid (CID 168819730) is 3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid is CC1(C)C(/C=C/C2=C(Nc3ccc(CCC(=O)O)cc3)/C(=C/C=C3/N(CCCCSOOO)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc3cc(SOOO)ccc3c21.
What is the InChIKey of 3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid?
The InChIKey is BGJOEGXUSVGQGR-XTTLEPRASA-O. The full InChI is InChI=1S/C55H61N3O14S4/c1-54(2)49(58(31-6-8-33-75(63,64)65)46-25-15-39-34-42(74-72-70-62)21-23-44(39)51(46)54)28-18-38-11-9-10-37(53(38)56-41-19-12-36(13-20-41)14-29-50(59)60)17-27-48-55(3,4)52-45-24-22-43(76(66,67)68)35-40(45)16-26-47(52)57(48)30-5-7-32-73-71-69-61/h12-13,15-28,34-35H,5-11,14,29-33H2,1-4H3,(H5,59,60,61,62,63,64,65,66,67,68)/p+1/b37-17+,48-27+.
What are the key properties of 3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid?
3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid has a molecular weight of 1117.38 g/mol, XLogP of 12.29, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 168819730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).