6-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid

C41H44ClN2O3+ — CID 56925215

IUPAC6-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
SMILESCC1(C)/C(=C/C=C2\CCCC(/C=C/c3cc[n+](CCO)c4ccccc34)=C2Cl)N(CCCCCC(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C41H43ClN2O3/c1-41(2)37(44(25-9-3-4-17-38(46)47)36-22-20-29-11-5-6-15-34(29)39(36)41)23-21-32-13-10-12-31(40(32)42)19-18-30-24-26-43(27-28-45)35-16-8-7-14-33(30)35/h5-8,11,14-16,18-24,26,45H,3-4,9-10,12-13,17,25,27-28H2,1-2H3/p+1
InChIKeyUJKOQIOKIKRTPY-UHFFFAOYSA-O
MW648.27 g/mol
LogP9.22
Rot. Bonds11

About 6-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid

6-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid (PubChem CID 56925215) has the molecular formula C41H44ClN2O3+ and a molecular weight of 648.27 g/mol. Its IUPAC name is 6-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
PubChem CID56925215
Molecular FormulaC41H44ClN2O3+
Molecular Weight648.27 g/mol
Exact Mass647.30
IUPAC Name6-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
SMILESCC1(C)/C(=C/C=C2\CCCC(/C=C/c3cc[n+](CCO)c4ccccc34)=C2Cl)N(CCCCCC(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C41H43ClN2O3/c1-41(2)37(44(25-9-3-4-17-38(46)47)36-22-20-29-11-5-6-15-34(29)39(36)41)23-21-32-13-10-12-31(40(32)42)19-18-30-24-26-43(27-28-45)35-16-8-7-14-33(30)35/h5-8,11,14-16,18-24,26,45H,3-4,9-10,12-13,17,25,27-28H2,1-2H3/p+1
InChIKeyUJKOQIOKIKRTPY-UHFFFAOYSA-O
XLogP9.22
TPSA64.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.27
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid?
The IUPAC name of 6-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid (CID 56925215) is 6-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid is CC1(C)/C(=C/C=C2\CCCC(/C=C/c3cc[n+](CCO)c4ccccc34)=C2Cl)N(CCCCCC(=O)O)c2ccc3ccccc3c21.
What is the InChIKey of 6-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid?
The InChIKey is UJKOQIOKIKRTPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H43ClN2O3/c1-41(2)37(44(25-9-3-4-17-38(46)47)36-22-20-29-11-5-6-15-34(29)39(36)41)23-21-32-13-10-12-31(40(32)42)19-18-30-24-26-43(27-28-45)35-16-8-7-14-33(30)35/h5-8,11,14-16,18-24,26,45H,3-4,9-10,12-13,17,25,27-28H2,1-2H3/p+1.
What are the key properties of 6-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid?
6-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid has a molecular weight of 648.27 g/mol, XLogP of 9.22, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid is sourced from PubChem (CID 56925215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).