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

C23H48ClN3 — CID 90674830

IUPACN'-[3-(1,5-dicyclohexylpentan-3-ylamino)propyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCCNC(CCC1CCCCC1)CCC1CCCCC1
InChIInChI=1S/C23H47N3.ClH/c24-17-7-18-25-19-8-20-26-23(15-13-21-9-3-1-4-10-21)16-14-22-11-5-2-6-12-22;/h21-23,25-26H,1-20,24H2;1H
InChIKeyVPNPJRLRCYKWPC-UHFFFAOYSA-N
MW402.11 g/mol
LogP5.42
Rot. Bonds14

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

N'-[3-(1,5-dicyclohexylpentan-3-ylamino)propyl]propane-1,3-diamine;hydrochloride (PubChem CID 90674830) has the molecular formula C23H48ClN3 and a molecular weight of 402.11 g/mol. Its IUPAC name is N'-[3-(1,5-dicyclohexylpentan-3-ylamino)propyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[3-(1,5-dicyclohexylpentan-3-ylamino)propyl]propane-1,3-diamine;hydrochloride
PubChem CID90674830
Molecular FormulaC23H48ClN3
Molecular Weight402.11 g/mol
Exact Mass401.35
IUPAC NameN'-[3-(1,5-dicyclohexylpentan-3-ylamino)propyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCCNC(CCC1CCCCC1)CCC1CCCCC1
InChIInChI=1S/C23H47N3.ClH/c24-17-7-18-25-19-8-20-26-23(15-13-21-9-3-1-4-10-21)16-14-22-11-5-2-6-12-22;/h21-23,25-26H,1-20,24H2;1H
InChIKeyVPNPJRLRCYKWPC-UHFFFAOYSA-N
XLogP5.42
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.11
LogP ≤ 55.42
H-Bond Donors ≤ 53
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-ylamino)propyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N'-[3-(1,5-dicyclohexylpentan-3-ylamino)propyl]propane-1,3-diamine;hydrochloride (CID 90674830) is N'-[3-(1,5-dicyclohexylpentan-3-ylamino)propyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-[3-(1,5-dicyclohexylpentan-3-ylamino)propyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-[3-(1,5-dicyclohexylpentan-3-ylamino)propyl]propane-1,3-diamine;hydrochloride is Cl.NCCCNCCCNC(CCC1CCCCC1)CCC1CCCCC1.
What is the InChIKey of N'-[3-(1,5-dicyclohexylpentan-3-ylamino)propyl]propane-1,3-diamine;hydrochloride?
The InChIKey is VPNPJRLRCYKWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N3.ClH/c24-17-7-18-25-19-8-20-26-23(15-13-21-9-3-1-4-10-21)16-14-22-11-5-2-6-12-22;/h21-23,25-26H,1-20,24H2;1H.
What are the key properties of N'-[3-(1,5-dicyclohexylpentan-3-ylamino)propyl]propane-1,3-diamine;hydrochloride?
N'-[3-(1,5-dicyclohexylpentan-3-ylamino)propyl]propane-1,3-diamine;hydrochloride has a molecular weight of 402.11 g/mol, XLogP of 5.42, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1,5-dicyclohexylpentan-3-ylamino)propyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 90674830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).