N'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride

C25H52ClN3 — CID 90674831

IUPACN'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCCNC(CCCC1CCCCC1)CCCC1CCCCC1
InChIInChI=1S/C25H51N3.ClH/c26-19-9-20-27-21-10-22-28-25(17-7-15-23-11-3-1-4-12-23)18-8-16-24-13-5-2-6-14-24;/h23-25,27-28H,1-22,26H2;1H
InChIKeyTZODTUXHQWNDRM-UHFFFAOYSA-N
MW430.17 g/mol
LogP6.20
Rot. Bonds16

About N'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride

N'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride (PubChem CID 90674831) has the molecular formula C25H52ClN3 and a molecular weight of 430.17 g/mol. Its IUPAC name is N'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride
PubChem CID90674831
Molecular FormulaC25H52ClN3
Molecular Weight430.17 g/mol
Exact Mass429.38
IUPAC NameN'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCCNC(CCCC1CCCCC1)CCCC1CCCCC1
InChIInChI=1S/C25H51N3.ClH/c26-19-9-20-27-21-10-22-28-25(17-7-15-23-11-3-1-4-12-23)18-8-16-24-13-5-2-6-14-24;/h23-25,27-28H,1-22,26H2;1H
InChIKeyTZODTUXHQWNDRM-UHFFFAOYSA-N
XLogP6.20
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.17
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride (CID 90674831) is N'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride is Cl.NCCCNCCCNC(CCCC1CCCCC1)CCCC1CCCCC1.
What is the InChIKey of N'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride?
The InChIKey is TZODTUXHQWNDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51N3.ClH/c26-19-9-20-27-21-10-22-28-25(17-7-15-23-11-3-1-4-12-23)18-8-16-24-13-5-2-6-14-24;/h23-25,27-28H,1-22,26H2;1H.
What are the key properties of N'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride?
N'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride has a molecular weight of 430.17 g/mol, XLogP of 6.20, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 90674831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).