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

C40H49ClN2-2 — CID 136635284

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+]=2CCCC
InChIInChI=1S/C40H49ClN2/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,1,3-4,9-15,24-25H2,2,5-8H3/q-2/b22-18+,23-19?
InChIKeyULHIVJRLVWDSCT-DJFJKYEASA-N
MW593.30 g/mol
LogP6.61
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 136635284) has the molecular formula C40H49ClN2-2 and a molecular weight of 593.30 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 CID136635284
Molecular FormulaC40H49ClN2-2
Molecular Weight593.30 g/mol
Exact Mass592.36
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+]=2CCCC
InChIInChI=1S/C40H49ClN2/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,1,3-4,9-15,24-25H2,2,5-8H3/q-2/b22-18+,23-19?
InChIKeyULHIVJRLVWDSCT-DJFJKYEASA-N
XLogP6.61
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.30
LogP ≤ 56.61
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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Related Compounds

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole
CID 58779901
2-[2-[2-Chloro-3-[2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole
CID 72421575
5-Butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene
CID 123661680
2-[2-[2-Chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole
CID 123681016
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
ethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene
CID 156792969
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
2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium
CID 156792970

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 136635284) 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+]=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 ULHIVJRLVWDSCT-DJFJKYEASA-N. The full InChI is InChI=1S/C40H49ClN2/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,1,3-4,9-15,24-25H2,2,5-8H3/q-2/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 593.30 g/mol, XLogP of 6.61, 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 136635284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).