disodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate

C45H50N2Na2O12S3 — CID 172639560

IUPACdisodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate
SMILESCC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccccc4C3(C)CCCC(=O)O)CCC2)=[N+](CCCS(=O)(=O)[O-])c2ccccc21.[Na+].[Na+]
InChIInChI=1S/C45H52N2O12S3.2Na/c1-44(2)36-14-4-6-16-38(36)46(28-10-30-60(50,51)52)40(44)25-19-32-12-8-13-33(43(32)59-34-21-23-35(24-22-34)62(56,57)58)20-26-41-45(3,27-9-18-42(48)49)37-15-5-7-17-39(37)47(41)29-11-31-61(53,54)55;;/h4-7,14-17,19-26H,8-13,18,27-31H2,1-3H3,(H3-,48,49,50,51,52,53,54,55,56,57,58);;/q;2*+1/p-2
InChIKeyXWSWYINLTXJNDT-UHFFFAOYSA-L
MW953.08 g/mol
LogP0.76
Rot. Bonds18

About disodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate

disodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate (PubChem CID 172639560) has the molecular formula C45H50N2Na2O12S3 and a molecular weight of 953.08 g/mol. Its IUPAC name is disodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate.

Molecular Properties

Compound Namedisodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate
PubChem CID172639560
Molecular FormulaC45H50N2Na2O12S3
Molecular Weight953.08 g/mol
Exact Mass952.23
IUPAC Namedisodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate
SMILESCC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccccc4C3(C)CCCC(=O)O)CCC2)=[N+](CCCS(=O)(=O)[O-])c2ccccc21.[Na+].[Na+]
InChIInChI=1S/C45H52N2O12S3.2Na/c1-44(2)36-14-4-6-16-38(36)46(28-10-30-60(50,51)52)40(44)25-19-32-12-8-13-33(43(32)59-34-21-23-35(24-22-34)62(56,57)58)20-26-41-45(3,27-9-18-42(48)49)37-15-5-7-17-39(37)47(41)29-11-31-61(53,54)55;;/h4-7,14-17,19-26H,8-13,18,27-31H2,1-3H3,(H3-,48,49,50,51,52,53,54,55,56,57,58);;/q;2*+1/p-2
InChIKeyXWSWYINLTXJNDT-UHFFFAOYSA-L
XLogP0.76
TPSA224.38 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.08
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze disodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide
CID 159131458
3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 102466277
(4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid
CID 158821771
potassium 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 24944054
tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate
CID 153489382
3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 135697572
trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
CID 25041923
sodium 3-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 160904636
(4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 158821769
6-[(2E)-2-[2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 178184435
decasodium;2-[2-[3-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;2-[2-[6-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-chloro-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;2-[2-[3-[2-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;bis(sulfur trioxide)
CID 161026302

Frequently Asked Questions

What is the IUPAC name of disodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate?
The IUPAC name of disodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate (CID 172639560) is disodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate.
What is the SMILES notation for disodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate?
The canonical SMILES for disodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate is CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccccc4C3(C)CCCC(=O)O)CCC2)=[N+](CCCS(=O)(=O)[O-])c2ccccc21.[Na+].[Na+].
What is the InChIKey of disodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate?
The InChIKey is XWSWYINLTXJNDT-UHFFFAOYSA-L. The full InChI is InChI=1S/C45H52N2O12S3.2Na/c1-44(2)36-14-4-6-16-38(36)46(28-10-30-60(50,51)52)40(44)25-19-32-12-8-13-33(43(32)59-34-21-23-35(24-22-34)62(56,57)58)20-26-41-45(3,27-9-18-42(48)49)37-15-5-7-17-39(37)47(41)29-11-31-61(53,54)55;;/h4-7,14-17,19-26H,8-13,18,27-31H2,1-3H3,(H3-,48,49,50,51,52,53,54,55,56,57,58);;/q;2*+1/p-2.
What are the key properties of disodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate?
disodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate has a molecular weight of 953.08 g/mol, XLogP of 0.76, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate is sourced from PubChem (CID 172639560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).