heptadec-1-en-3-yl(trimethyl)azanium

C20H42N+ — CID 175545387

IUPACheptadec-1-en-3-yl(trimethyl)azanium
SMILESC=CC(CCCCCCCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C20H42N/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20(7-2)21(3,4)5/h7,20H,2,6,8-19H2,1,3-5H3/q+1
InChIKeyWBHDNAZQRDAITQ-UHFFFAOYSA-N
MW296.56 g/mol
LogP6.34
Rot. Bonds15

About heptadec-1-en-3-yl(trimethyl)azanium

heptadec-1-en-3-yl(trimethyl)azanium (PubChem CID 175545387) has the molecular formula C20H42N+ and a molecular weight of 296.56 g/mol. Its IUPAC name is heptadec-1-en-3-yl(trimethyl)azanium.

Molecular Properties

Compound Nameheptadec-1-en-3-yl(trimethyl)azanium
PubChem CID175545387
Molecular FormulaC20H42N+
Molecular Weight296.56 g/mol
Exact Mass296.33
IUPAC Nameheptadec-1-en-3-yl(trimethyl)azanium
SMILESC=CC(CCCCCCCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C20H42N/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20(7-2)21(3,4)5/h7,20H,2,6,8-19H2,1,3-5H3/q+1
InChIKeyWBHDNAZQRDAITQ-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.56
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dodec-1-en-3-yl(trimethyl)azanium chloride
CID 19848206
2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride
CID 174684458
3-ethenylnon-1-ene
CID 123641938
10-ethenylnonadecane
CID 57244946
benzyl-hexadec-1-en-3-yl-dimethylazanium bromide
CID 141427408
ethane;9-ethenylheptadecane;octane
CID 168985515
azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride
CID 174941598
undec-1-en-3-ol
CID 3015762
(3R)-dec-1-en-3-ol
CID 12619485
heptadec-1-en-3-ol
CID 11858939
3-bromoundec-1-ene
CID 15852002
3-chloronon-1-ene
CID 3021823

Frequently Asked Questions

What is the IUPAC name of heptadec-1-en-3-yl(trimethyl)azanium?
The IUPAC name of heptadec-1-en-3-yl(trimethyl)azanium (CID 175545387) is heptadec-1-en-3-yl(trimethyl)azanium.
What is the SMILES notation for heptadec-1-en-3-yl(trimethyl)azanium?
The canonical SMILES for heptadec-1-en-3-yl(trimethyl)azanium is C=CC(CCCCCCCCCCCCCC)[N+](C)(C)C.
What is the InChIKey of heptadec-1-en-3-yl(trimethyl)azanium?
The InChIKey is WBHDNAZQRDAITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20(7-2)21(3,4)5/h7,20H,2,6,8-19H2,1,3-5H3/q+1.
What are the key properties of heptadec-1-en-3-yl(trimethyl)azanium?
heptadec-1-en-3-yl(trimethyl)azanium has a molecular weight of 296.56 g/mol, XLogP of 6.34, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptadec-1-en-3-yl(trimethyl)azanium is sourced from PubChem (CID 175545387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).