(9-butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium

C23H46N+ — CID 123752320

IUPAC(9-butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium
SMILESCC=CCC(CCCC)C(C)C(C)CC(CC)CCC(C)=[N+](C)C
InChIInChI=1S/C23H46N/c1-9-12-14-23(15-13-10-2)21(6)19(4)18-22(11-3)17-16-20(5)24(7)8/h9,12,19,21-23H,10-11,13-18H2,1-8H3/q+1
InChIKeyLJGLGKROWBMIET-UHFFFAOYSA-N
MW336.63 g/mol
LogP6.96
Rot. Bonds13

About (9-butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium

(9-butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium (PubChem CID 123752320) has the molecular formula C23H46N+ and a molecular weight of 336.63 g/mol. Its IUPAC name is (9-butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium.

Molecular Properties

Compound Name(9-butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium
PubChem CID123752320
Molecular FormulaC23H46N+
Molecular Weight336.63 g/mol
Exact Mass336.36
IUPAC Name(9-butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium
SMILESCC=CCC(CCCC)C(C)C(C)CC(CC)CCC(C)=[N+](C)C
InChIInChI=1S/C23H46N/c1-9-12-14-23(15-13-10-2)21(6)19(4)18-22(11-3)17-16-20(5)24(7)8/h9,12,19,21-23H,10-11,13-18H2,1-8H3/q+1
InChIKeyLJGLGKROWBMIET-UHFFFAOYSA-N
XLogP6.96
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.63
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-6-ethylidene-4-fluoro-5-heptan-3-yl-N-methylcyclohex-2-en-1-imine
CID 123416100
(8E,10Z)-6-ethyl-9-fluoro-N,7-dimethyldodeca-8,10-dien-5-imine
CID 143491167
(Z)-6-ethyl-7-(fluoromethyl)-N-methylundec-8-en-5-imine
CID 143491208
(4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole
CID 162967188
(4S)-5-methyl-4-[(Z)-pentadec-7-enyl]-3,4-dihydro-2H-pyrrole
CID 163028765
3,4-Dihydro-5-methyl-4-[(7Z)-pentadecenyl]-2H-pyrrole
CID 5369018
1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine
CID 91040051
1-(4-ethylcyclonona-2,3,5,7-tetraen-1-yl)-N-methylundecan-2-imine
CID 91153524
N-methyl-4-propylcyclooct-2-en-1-imine
CID 91309615
3-Butan-2-ylhex-4-en-2-ylidene(dimethyl)azanium
CID 91569156
3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine
CID 123143028
4-(3-ethyl-2-methylpentan-2-yl)-N-methylcyclohex-2-en-1-imine
CID 123457246

Frequently Asked Questions

What is the IUPAC name of (9-butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium?
The IUPAC name of (9-butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium (CID 123752320) is (9-butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium.
What is the SMILES notation for (9-butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium?
The canonical SMILES for (9-butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium is CC=CCC(CCCC)C(C)C(C)CC(CC)CCC(C)=[N+](C)C.
What is the InChIKey of (9-butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium?
The InChIKey is LJGLGKROWBMIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N/c1-9-12-14-23(15-13-10-2)21(6)19(4)18-22(11-3)17-16-20(5)24(7)8/h9,12,19,21-23H,10-11,13-18H2,1-8H3/q+1.
What are the key properties of (9-butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium?
(9-butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium has a molecular weight of 336.63 g/mol, XLogP of 6.96, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9-butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium is sourced from PubChem (CID 123752320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).