5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride

C29H53ClN2 — CID 69256011

IUPAC5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride
SMILESCCCCCCCCC=CCCCCCCCCC(CCCCN)c1cc[n+](C)cc1.[Cl-]
InChIInChI=1S/C29H53N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(22-19-20-25-30)29-23-26-31(2)27-24-29;/h10-11,23-24,26-28H,3-9,12-22,25,30H2,1-2H3;1H/q+1;/p-1
InChIKeyDAGITXUBGSMIKL-UHFFFAOYSA-M
MW465.21 g/mol
LogP5.16
Rot. Bonds21

About 5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride

5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride (PubChem CID 69256011) has the molecular formula C29H53ClN2 and a molecular weight of 465.21 g/mol. Its IUPAC name is 5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride.

Molecular Properties

Compound Name5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride
PubChem CID69256011
Molecular FormulaC29H53ClN2
Molecular Weight465.21 g/mol
Exact Mass464.39
IUPAC Name5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride
SMILESCCCCCCCCC=CCCCCCCCCC(CCCCN)c1cc[n+](C)cc1.[Cl-]
InChIInChI=1S/C29H53N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(22-19-20-25-30)29-23-26-31(2)27-24-29;/h10-11,23-24,26-28H,3-9,12-22,25,30H2,1-2H3;1H/q+1;/p-1
InChIKeyDAGITXUBGSMIKL-UHFFFAOYSA-M
XLogP5.16
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.21
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptatriaconta-9,28-dien-19-ylbenzene
CID 173349242
tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate
CID 69256464
henicos-9-en-1-amine
CID 154097370
(Z)-hexacos-9-en-1-amine
CID 139899136
(9Z,27Z)-hexatriaconta-9,27-dien-1-amine
CID 150821100
(Z)-tetradec-7-en-1-amine
CID 10680019
(Z)-triacont-9-en-1-amine
CID 139626552
octadec-9-en-1-amine
CID 8219
hexatriacont-9-en-1-amine
CID 154086335
hexacos-7-en-1-amine
CID 54386716
4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride
CID 11804430
1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride
CID 23338467

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride?
The IUPAC name of 5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride (CID 69256011) is 5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride.
What is the SMILES notation for 5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride?
The canonical SMILES for 5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride is CCCCCCCCC=CCCCCCCCCC(CCCCN)c1cc[n+](C)cc1.[Cl-].
What is the InChIKey of 5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride?
The InChIKey is DAGITXUBGSMIKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H53N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(22-19-20-25-30)29-23-26-31(2)27-24-29;/h10-11,23-24,26-28H,3-9,12-22,25,30H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride?
5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride has a molecular weight of 465.21 g/mol, XLogP of 5.16, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride is sourced from PubChem (CID 69256011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).