N'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride

C21H47Cl3N2 — CID 162312314

IUPACN'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride
SMILESCl.Cl.NCCCCCCCCCCCCCCCCNCCCCCCl
InChIInChI=1S/C21H45ClN2.2ClH/c22-18-14-13-17-21-24-20-16-12-10-8-6-4-2-1-3-5-7-9-11-15-19-23;;/h24H,1-21,23H2;2*1H
InChIKeyOKLPVZOJYDQSQZ-UHFFFAOYSA-N
MW433.98 g/mol
LogP7.25
Rot. Bonds21

About N'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride

N'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride (PubChem CID 162312314) has the molecular formula C21H47Cl3N2 and a molecular weight of 433.98 g/mol. Its IUPAC name is N'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride
PubChem CID162312314
Molecular FormulaC21H47Cl3N2
Molecular Weight433.98 g/mol
Exact Mass432.28
IUPAC NameN'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride
SMILESCl.Cl.NCCCCCCCCCCCCCCCCNCCCCCCl
InChIInChI=1S/C21H45ClN2.2ClH/c22-18-14-13-17-21-24-20-16-12-10-8-6-4-2-1-3-5-7-9-11-15-19-23;;/h24H,1-21,23H2;2*1H
InChIKeyOKLPVZOJYDQSQZ-UHFFFAOYSA-N
XLogP7.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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CID 143067580
N'-(6-aminohexyl)hexane-1,6-diamine;N'-(5-aminopentyl)pentane-1,5-diamine
CID 87880552
tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride
CID 173282835
N'-(2-aminoethyl)propane-1,3-diamine;N'-(6-aminohexyl)hexane-1,6-diamine
CID 126572860
N'-(3-(15N)azanylpropyl)(1,4-13C2)butane-1,4-di(15N2)amine
CID 10845260
N'-(3-aminopropyl)butane-1,4-diamine;N'-(3-aminopropyl)propane-1,3-diamine
CID 87964762
6-chloro-N-(2-fluoroethyl)hexan-1-amine
CID 107845571
N'-(3-aminopropyl)butane-1,4-diamine;methane
CID 175217679
N'-tetradecylbutane-1,4-diamine;hydrochloride
CID 73211859
hexan-1-amine;N-hexylhexan-1-amine
CID 118077352
N'-butyloctadecane-1,18-diamine
CID 19427141
N'-dodecylheptane-1,7-diamine
CID 122537296

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride?
The IUPAC name of N'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride (CID 162312314) is N'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride.
What is the SMILES notation for N'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride?
The canonical SMILES for N'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride is Cl.Cl.NCCCCCCCCCCCCCCCCNCCCCCCl.
What is the InChIKey of N'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride?
The InChIKey is OKLPVZOJYDQSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45ClN2.2ClH/c22-18-14-13-17-21-24-20-16-12-10-8-6-4-2-1-3-5-7-9-11-15-19-23;;/h24H,1-21,23H2;2*1H.
What are the key properties of N'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride?
N'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride has a molecular weight of 433.98 g/mol, XLogP of 7.25, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloropentyl)hexadecane-1,16-diamine;dihydrochloride is sourced from PubChem (CID 162312314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).