[2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid

C41H40ClN2O3S+ — CID 91180307

IUPAC[2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid
SMILESC=CN1/C(=C/C=C2CCCC(/C=C/C3=[N+](CS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C41H39ClN2O3S/c1-6-43-33-22-18-27-12-7-9-16-31(27)37(33)40(2,3)35(43)24-20-29-14-11-15-30(39(29)42)21-25-36-41(4,5)38-32-17-10-8-13-28(32)19-23-34(38)44(36)26-48(45,46)47/h6-10,12-13,16-25H,1,11,14-15,26H2,2-5H3/p+1
InChIKeyUCVSZCCWUUSJQE-UHFFFAOYSA-O
MW676.30 g/mol
LogP10.20
Rot. Bonds6

About [2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid

[2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid (PubChem CID 91180307) has the molecular formula C41H40ClN2O3S+ and a molecular weight of 676.30 g/mol. Its IUPAC name is [2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid
PubChem CID91180307
Molecular FormulaC41H40ClN2O3S+
Molecular Weight676.30 g/mol
Exact Mass675.24
IUPAC Name[2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid
SMILESC=CN1/C(=C/C=C2CCCC(/C=C/C3=[N+](CS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C41H39ClN2O3S/c1-6-43-33-22-18-27-12-7-9-16-31(27)37(33)40(2,3)35(43)24-20-29-14-11-15-30(39(29)42)21-25-36-41(4,5)38-32-17-10-8-13-28(32)19-23-34(38)44(36)26-48(45,46)47/h6-10,12-13,16-25H,1,11,14-15,26H2,2-5H3/p+1
InChIKeyUCVSZCCWUUSJQE-UHFFFAOYSA-O
XLogP10.20
TPSA60.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.30
LogP ≤ 510.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid with MolForge

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Related Compounds

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
(2Z)-3-butyl-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-dimethylbenzo[e]indole
CID 15883935
(2E)-3-butyl-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-dimethylbenzo[e]indole
CID 23517426
3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 173488105
(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]-1,1,3-trimethylbenzo[e]indole
CID 43833419
sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate
CID 59103386
3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine
CID 10101593
2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole chloride
CID 73011088
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
(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-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide
CID 137256670
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

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid?
The IUPAC name of [2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid (CID 91180307) is [2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid.
What is the SMILES notation for [2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid?
The canonical SMILES for [2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid is C=CN1/C(=C/C=C2CCCC(/C=C/C3=[N+](CS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of [2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid?
The InChIKey is UCVSZCCWUUSJQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H39ClN2O3S/c1-6-43-33-22-18-27-12-7-9-16-31(27)37(33)40(2,3)35(43)24-20-29-14-11-15-30(39(29)42)21-25-36-41(4,5)38-32-17-10-8-13-28(32)19-23-34(38)44(36)26-48(45,46)47/h6-10,12-13,16-25H,1,11,14-15,26H2,2-5H3/p+1.
What are the key properties of [2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid?
[2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid has a molecular weight of 676.30 g/mol, XLogP of 10.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-[2-chloro-3-[(2E)-2-(3-ethenyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methanesulfonic acid is sourced from PubChem (CID 91180307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).