azane;9-chloro-9-octyloctadecane;hydron

C26H57ClN+ — CID 22328165

IUPACazane;9-chloro-9-octyloctadecane;hydron
SMILESCCCCCCCCCC(Cl)(CCCCCCCC)CCCCCCCC.N.[H+]
InChIInChI=1S/C26H53Cl.H3N/c1-4-7-10-13-16-19-22-25-26(27,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;/h4-25H2,1-3H3;1H3/p+1
InChIKeyJMKNUFHRPVWHJO-UHFFFAOYSA-O
MW419.20 g/mol
LogP10.88
Rot. Bonds22

About azane;9-chloro-9-octyloctadecane;hydron

azane;9-chloro-9-octyloctadecane;hydron (PubChem CID 22328165) has the molecular formula C26H57ClN+ and a molecular weight of 419.20 g/mol. Its IUPAC name is azane;9-chloro-9-octyloctadecane;hydron.

Molecular Properties

Compound Nameazane;9-chloro-9-octyloctadecane;hydron
PubChem CID22328165
Molecular FormulaC26H57ClN+
Molecular Weight419.20 g/mol
Exact Mass418.42
IUPAC Nameazane;9-chloro-9-octyloctadecane;hydron
SMILESCCCCCCCCCC(Cl)(CCCCCCCC)CCCCCCCC.N.[H+]
InChIInChI=1S/C26H53Cl.H3N/c1-4-7-10-13-16-19-22-25-26(27,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;/h4-25H2,1-3H3;1H3/p+1
InChIKeyJMKNUFHRPVWHJO-UHFFFAOYSA-O
XLogP10.88
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.20
LogP ≤ 510.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of azane;9-chloro-9-octyloctadecane;hydron?
The IUPAC name of azane;9-chloro-9-octyloctadecane;hydron (CID 22328165) is azane;9-chloro-9-octyloctadecane;hydron.
What is the SMILES notation for azane;9-chloro-9-octyloctadecane;hydron?
The canonical SMILES for azane;9-chloro-9-octyloctadecane;hydron is CCCCCCCCCC(Cl)(CCCCCCCC)CCCCCCCC.N.[H+].
What is the InChIKey of azane;9-chloro-9-octyloctadecane;hydron?
The InChIKey is JMKNUFHRPVWHJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H53Cl.H3N/c1-4-7-10-13-16-19-22-25-26(27,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;/h4-25H2,1-3H3;1H3/p+1.
What are the key properties of azane;9-chloro-9-octyloctadecane;hydron?
azane;9-chloro-9-octyloctadecane;hydron has a molecular weight of 419.20 g/mol, XLogP of 10.88, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;9-chloro-9-octyloctadecane;hydron is sourced from PubChem (CID 22328165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).