4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

C49H50ClN2O6S2+ — CID 89172963

IUPAC4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)c3ccccc32)=[N+](CCCCS(=O)(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C49H49ClN2O6S2/c1-48(2)43(51(29-11-13-31-59(53,54)55)41-25-21-33-15-5-7-17-35(33)45(41)48)27-23-39-37-19-9-10-20-38(37)40(47(39)50)24-28-44-49(3,4)46-36-18-8-6-16-34(36)22-26-42(46)52(44)30-12-14-32-60(56,57)58/h5-10,15-28H,11-14,29-32H2,1-4H3,(H-,53,54,55,56,57,58)/p+1
InChIKeyQRXMCECRCXOLQR-UHFFFAOYSA-O
MW862.53 g/mol
LogP10.99
Rot. Bonds13

About 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (PubChem CID 89172963) has the molecular formula C49H50ClN2O6S2+ and a molecular weight of 862.53 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
PubChem CID89172963
Molecular FormulaC49H50ClN2O6S2+
Molecular Weight862.53 g/mol
Exact Mass861.28
IUPAC Name4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)c3ccccc32)=[N+](CCCCS(=O)(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C49H49ClN2O6S2/c1-48(2)43(51(29-11-13-31-59(53,54)55)41-25-21-33-15-5-7-17-35(33)45(41)48)27-23-39-37-19-9-10-20-38(37)40(47(39)50)24-28-44-49(3,4)46-36-18-8-6-16-34(36)22-26-42(46)52(44)30-12-14-32-60(56,57)58/h5-10,15-28H,11-14,29-32H2,1-4H3,(H-,53,54,55,56,57,58)/p+1
InChIKeyQRXMCECRCXOLQR-UHFFFAOYSA-O
XLogP10.99
TPSA114.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.53
LogP ≤ 510.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 137286544
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid
CID 166913658
4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 164820152
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58332505
4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 161465398
4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 135673376
CID 166600377
CID 166600377
3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
CID 59267103
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfinooxybutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59063350

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (CID 89172963) is 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)c3ccccc32)=[N+](CCCCS(=O)(=O)O)c2ccc3ccccc3c21.
What is the InChIKey of 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?
The InChIKey is QRXMCECRCXOLQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H49ClN2O6S2/c1-48(2)43(51(29-11-13-31-59(53,54)55)41-25-21-33-15-5-7-17-35(33)45(41)48)27-23-39-37-19-9-10-20-38(37)40(47(39)50)24-28-44-49(3,4)46-36-18-8-6-16-34(36)22-26-42(46)52(44)30-12-14-32-60(56,57)58/h5-10,15-28H,11-14,29-32H2,1-4H3,(H-,53,54,55,56,57,58)/p+1.
What are the key properties of 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid has a molecular weight of 862.53 g/mol, XLogP of 10.99, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 89172963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).