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

C40H48ClN2-3 — CID 136614240

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=C[C-]1CCCC(/C=C/[C-]3[N+](CCC[CH2-])=c4ccc(=C)cc4C3(C)C)=C1Cl)[N+]=2CCC[CH2-]
InChIInChI=1S/C40H48ClN2/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/h16-23,26-27H,1-4,9-15,24-25H2,5-8H3/q-3/b22-18+,23-19?
InChIKeyWJICTKDPOJEBIN-DJFJKYEASA-N
MW592.29 g/mol
LogP6.43
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 136614240) has the molecular formula C40H48ClN2-3 and a molecular weight of 592.29 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 CID136614240
Molecular FormulaC40H48ClN2-3
Molecular Weight592.29 g/mol
Exact Mass591.35
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=C[C-]1CCCC(/C=C/[C-]3[N+](CCC[CH2-])=c4ccc(=C)cc4C3(C)C)=C1Cl)[N+]=2CCC[CH2-]
InChIInChI=1S/C40H48ClN2/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/h16-23,26-27H,1-4,9-15,24-25H2,5-8H3/q-3/b22-18+,23-19?
InChIKeyWJICTKDPOJEBIN-DJFJKYEASA-N
XLogP6.43
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.29
LogP ≤ 56.43
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'}

Analyze 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 with MolForge

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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 136614240) 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=C[C-]1CCCC(/C=C/[C-]3[N+](CCC[CH2-])=c4ccc(=C)cc4C3(C)C)=C1Cl)[N+]=2CCC[CH2-].
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 WJICTKDPOJEBIN-DJFJKYEASA-N. The full InChI is InChI=1S/C40H48ClN2/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/h16-23,26-27H,1-4,9-15,24-25H2,5-8H3/q-3/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 592.29 g/mol, XLogP of 6.43, 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 136614240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).