4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid

C45H51ClN2O6S2 — CID 130211230

IUPAC4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid
SMILESCC1(C)/C(=C\C=C2/CCCC(/C=C/C3N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCS(=O)(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C45H51ClN2O6S2/c1-44(2)39(47(27-9-10-29-55(49,50)51)37-23-19-31-13-5-7-17-35(31)41(37)44)25-21-33-15-11-16-34(43(33)46)22-26-40-45(3,4)42-36-18-8-6-14-32(36)20-24-38(42)48(40)28-12-30-56(52,53)54/h5-8,13-14,17-26,39H,9-12,15-16,27-30H2,1-4H3,(H,49,50,51)(H,52,53,54)/b25-21+,34-22+,40-26+
InChIKeyGEBRASZMLNFGEI-VXUDMZGDSA-N
MW815.50 g/mol
LogP10.25
Rot. Bonds12

About 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid

4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid (PubChem CID 130211230) has the molecular formula C45H51ClN2O6S2 and a molecular weight of 815.50 g/mol. Its IUPAC name is 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid
PubChem CID130211230
Molecular FormulaC45H51ClN2O6S2
Molecular Weight815.50 g/mol
Exact Mass814.29
IUPAC Name4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid
SMILESCC1(C)/C(=C\C=C2/CCCC(/C=C/C3N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCS(=O)(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C45H51ClN2O6S2/c1-44(2)39(47(27-9-10-29-55(49,50)51)37-23-19-31-13-5-7-17-35(31)41(37)44)25-21-33-15-11-16-34(43(33)46)22-26-40-45(3,4)42-36-18-8-6-14-32(36)20-24-38(42)48(40)28-12-30-56(52,53)54/h5-8,13-14,17-26,39H,9-12,15-16,27-30H2,1-4H3,(H,49,50,51)(H,52,53,54)/b25-21+,34-22+,40-26+
InChIKeyGEBRASZMLNFGEI-VXUDMZGDSA-N
XLogP10.25
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.50
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid with MolForge

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Related Compounds

3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid
CID 21365439
4-[2-[(E)-2-[(3Z)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 129186406
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-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 175036545
potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate
CID 166070377
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
(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
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 59076947
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
CID 136611321
CID 136611321
sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 58212381
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid (CID 130211230) is 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid is CC1(C)/C(=C\C=C2/CCCC(/C=C/C3N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCS(=O)(=O)O)c2ccc3ccccc3c21.
What is the InChIKey of 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid?
The InChIKey is GEBRASZMLNFGEI-VXUDMZGDSA-N. The full InChI is InChI=1S/C45H51ClN2O6S2/c1-44(2)39(47(27-9-10-29-55(49,50)51)37-23-19-31-13-5-7-17-35(31)41(37)44)25-21-33-15-11-16-34(43(33)46)22-26-40-45(3,4)42-36-18-8-6-14-32(36)20-24-38(42)48(40)28-12-30-56(52,53)54/h5-8,13-14,17-26,39H,9-12,15-16,27-30H2,1-4H3,(H,49,50,51)(H,52,53,54)/b25-21+,34-22+,40-26+.
What are the key properties of 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid?
4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid has a molecular weight of 815.50 g/mol, XLogP of 10.25, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 130211230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).