N'-[3-[1,5-dicyclohexylpentan-3-yl(methyl)amino]propyl]propane-1,3-diamine;hydrochloride

C24H50ClN3 — CID 90674839

IUPACN'-[3-[1,5-dicyclohexylpentan-3-yl(methyl)amino]propyl]propane-1,3-diamine;hydrochloride
SMILESCN(CCCNCCCN)C(CCC1CCCCC1)CCC1CCCCC1.Cl
InChIInChI=1S/C24H49N3.ClH/c1-27(21-9-20-26-19-8-18-25)24(16-14-22-10-4-2-5-11-22)17-15-23-12-6-3-7-13-23;/h22-24,26H,2-21,25H2,1H3;1H
InChIKeyMQXOBCLDKAINKM-UHFFFAOYSA-N
MW416.14 g/mol
LogP5.76
Rot. Bonds14

About N'-[3-[1,5-dicyclohexylpentan-3-yl(methyl)amino]propyl]propane-1,3-diamine;hydrochloride

N'-[3-[1,5-dicyclohexylpentan-3-yl(methyl)amino]propyl]propane-1,3-diamine;hydrochloride (PubChem CID 90674839) has the molecular formula C24H50ClN3 and a molecular weight of 416.14 g/mol. Its IUPAC name is N'-[3-[1,5-dicyclohexylpentan-3-yl(methyl)amino]propyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[3-[1,5-dicyclohexylpentan-3-yl(methyl)amino]propyl]propane-1,3-diamine;hydrochloride
PubChem CID90674839
Molecular FormulaC24H50ClN3
Molecular Weight416.14 g/mol
Exact Mass415.37
IUPAC NameN'-[3-[1,5-dicyclohexylpentan-3-yl(methyl)amino]propyl]propane-1,3-diamine;hydrochloride
SMILESCN(CCCNCCCN)C(CCC1CCCCC1)CCC1CCCCC1.Cl
InChIInChI=1S/C24H49N3.ClH/c1-27(21-9-20-26-19-8-18-25)24(16-14-22-10-4-2-5-11-22)17-15-23-12-6-3-7-13-23;/h22-24,26H,2-21,25H2,1H3;1H
InChIKeyMQXOBCLDKAINKM-UHFFFAOYSA-N
XLogP5.76
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.14
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[1,5-dicyclohexylpentan-3-yl(methyl)amino]propyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N'-[3-[1,5-dicyclohexylpentan-3-yl(methyl)amino]propyl]propane-1,3-diamine;hydrochloride (CID 90674839) is N'-[3-[1,5-dicyclohexylpentan-3-yl(methyl)amino]propyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-[3-[1,5-dicyclohexylpentan-3-yl(methyl)amino]propyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-[3-[1,5-dicyclohexylpentan-3-yl(methyl)amino]propyl]propane-1,3-diamine;hydrochloride is CN(CCCNCCCN)C(CCC1CCCCC1)CCC1CCCCC1.Cl.
What is the InChIKey of N'-[3-[1,5-dicyclohexylpentan-3-yl(methyl)amino]propyl]propane-1,3-diamine;hydrochloride?
The InChIKey is MQXOBCLDKAINKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49N3.ClH/c1-27(21-9-20-26-19-8-18-25)24(16-14-22-10-4-2-5-11-22)17-15-23-12-6-3-7-13-23;/h22-24,26H,2-21,25H2,1H3;1H.
What are the key properties of N'-[3-[1,5-dicyclohexylpentan-3-yl(methyl)amino]propyl]propane-1,3-diamine;hydrochloride?
N'-[3-[1,5-dicyclohexylpentan-3-yl(methyl)amino]propyl]propane-1,3-diamine;hydrochloride has a molecular weight of 416.14 g/mol, XLogP of 5.76, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1,5-dicyclohexylpentan-3-yl(methyl)amino]propyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 90674839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).