1-butyl-2-[(E)-2-[3-[2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-ide

C40H51ClN2 — CID 136614241

IUPAC1-butyl-2-[(E)-2-[3-[2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-ide
SMILESC=c1ccc2c(c1)C(C)(C)[C-](C=CC1CCCC(/C=C/[C-]3[N+](CCCC)=c4ccc(=C)cc4C3(C)C)=C1Cl)[N+]=2CCCC
InChIInChI=1S/C40H51ClN2/c1-9-11-24-42-34-20-16-28(3)26-32(34)39(5,6)36(42)22-18-30-14-13-15-31(38(30)41)19-23-37-40(7,8)33-27-29(4)17-21-35(33)43(37)25-12-10-2/h16-23,26-27,30H,3-4,9-15,24-25H2,1-2,5-8H3/b22-18?,23-19+
InChIKeyXBXXLDFSVBMPPE-LUBVMZMDSA-N
MW595.32 g/mol
LogP6.84
Rot. Bonds10

About 1-butyl-2-[(E)-2-[3-[2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-ide

1-butyl-2-[(E)-2-[3-[2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-ide (PubChem CID 136614241) has the molecular formula C40H51ClN2 and a molecular weight of 595.32 g/mol. Its IUPAC name is 1-butyl-2-[(E)-2-[3-[2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-ide.

Molecular Properties

Compound Name1-butyl-2-[(E)-2-[3-[2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-ide
PubChem CID136614241
Molecular FormulaC40H51ClN2
Molecular Weight595.32 g/mol
Exact Mass594.37
IUPAC Name1-butyl-2-[(E)-2-[3-[2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-ide
SMILESC=c1ccc2c(c1)C(C)(C)[C-](C=CC1CCCC(/C=C/[C-]3[N+](CCCC)=c4ccc(=C)cc4C3(C)C)=C1Cl)[N+]=2CCCC
InChIInChI=1S/C40H51ClN2/c1-9-11-24-42-34-20-16-28(3)26-32(34)39(5,6)36(42)22-18-30-14-13-15-31(38(30)41)19-23-37-40(7,8)33-27-29(4)17-21-35(33)43(37)25-12-10-2/h16-23,26-27,30H,3-4,9-15,24-25H2,1-2,5-8H3/b22-18?,23-19+
InChIKeyXBXXLDFSVBMPPE-LUBVMZMDSA-N
XLogP6.84
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.32
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(E)-2-[3-[2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-ide?
The IUPAC name of 1-butyl-2-[(E)-2-[3-[2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-ide (CID 136614241) is 1-butyl-2-[(E)-2-[3-[2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-ide.
What is the SMILES notation for 1-butyl-2-[(E)-2-[3-[2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-ide?
The canonical SMILES for 1-butyl-2-[(E)-2-[3-[2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-ide is C=c1ccc2c(c1)C(C)(C)[C-](C=CC1CCCC(/C=C/[C-]3[N+](CCCC)=c4ccc(=C)cc4C3(C)C)=C1Cl)[N+]=2CCCC.
What is the InChIKey of 1-butyl-2-[(E)-2-[3-[2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-ide?
The InChIKey is XBXXLDFSVBMPPE-LUBVMZMDSA-N. The full InChI is InChI=1S/C40H51ClN2/c1-9-11-24-42-34-20-16-28(3)26-32(34)39(5,6)36(42)22-18-30-14-13-15-31(38(30)41)19-23-37-40(7,8)33-27-29(4)17-21-35(33)43(37)25-12-10-2/h16-23,26-27,30H,3-4,9-15,24-25H2,1-2,5-8H3/b22-18?,23-19+.
What are the key properties of 1-butyl-2-[(E)-2-[3-[2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-ide?
1-butyl-2-[(E)-2-[3-[2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-ide has a molecular weight of 595.32 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(E)-2-[3-[2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-ide is sourced from PubChem (CID 136614241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).