2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol

C42H46ClN2O2+ — CID 58091754

IUPAC2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/CC3N(CCO)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCO)c2ccc3ccccc3c21
InChIInChI=1S/C42H46ClN2O2/c1-41(2)36(44(24-26-46)34-20-16-28-10-5-7-14-32(28)38(34)41)22-18-30-12-9-13-31(40(30)43)19-23-37-42(3,4)39-33-15-8-6-11-29(33)17-21-35(39)45(37)25-27-47/h5-8,10-11,14-22,37,46-47H,9,12-13,23-27H2,1-4H3/q+1/b22-18+,31-19+
InChIKeyAGNGCUNWECSLNP-ZWYBDACRSA-N
MW646.30 g/mol
LogP9.07
Rot. Bonds8

About 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol

2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol (PubChem CID 58091754) has the molecular formula C42H46ClN2O2+ and a molecular weight of 646.30 g/mol. Its IUPAC name is 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol
PubChem CID58091754
Molecular FormulaC42H46ClN2O2+
Molecular Weight646.30 g/mol
Exact Mass645.32
IUPAC Name2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/CC3N(CCO)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCO)c2ccc3ccccc3c21
InChIInChI=1S/C42H46ClN2O2/c1-41(2)36(44(24-26-46)34-20-16-28-10-5-7-14-32(28)38(34)41)22-18-30-12-9-13-31(40(30)43)19-23-37-42(3,4)39-33-15-8-6-11-29(33)17-21-35(39)45(37)25-27-47/h5-8,10-11,14-22,37,46-47H,9,12-13,23-27H2,1-4H3/q+1/b22-18+,31-19+
InChIKeyAGNGCUNWECSLNP-ZWYBDACRSA-N
XLogP9.07
TPSA46.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.30
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol?
The IUPAC name of 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol (CID 58091754) is 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol.
What is the SMILES notation for 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol?
The canonical SMILES for 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol is CC1(C)C(/C=C/C2=C(Cl)/C(=C/CC3N(CCO)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCO)c2ccc3ccccc3c21.
What is the InChIKey of 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol?
The InChIKey is AGNGCUNWECSLNP-ZWYBDACRSA-N. The full InChI is InChI=1S/C42H46ClN2O2/c1-41(2)36(44(24-26-46)34-20-16-28-10-5-7-14-32(28)38(34)41)22-18-30-12-9-13-31(40(30)43)19-23-37-42(3,4)39-33-15-8-6-11-29(33)17-21-35(39)45(37)25-27-47/h5-8,10-11,14-22,37,46-47H,9,12-13,23-27H2,1-4H3/q+1/b22-18+,31-19+.
What are the key properties of 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol?
2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol has a molecular weight of 646.30 g/mol, XLogP of 9.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]ethanol is sourced from PubChem (CID 58091754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).