N'-[3-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride

C27H56ClN3 — CID 90674832

IUPACN'-[3-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCCNC(CCCCC1CCCCC1)CCCCC1CCCCC1
InChIInChI=1S/C27H55N3.ClH/c28-21-11-22-29-23-12-24-30-27(19-9-7-17-25-13-3-1-4-14-25)20-10-8-18-26-15-5-2-6-16-26;/h25-27,29-30H,1-24,28H2;1H
InChIKeyDYWOLJHZULHOKW-UHFFFAOYSA-N
MW458.22 g/mol
LogP6.98
Rot. Bonds18

About N'-[3-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride

N'-[3-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride (PubChem CID 90674832) has the molecular formula C27H56ClN3 and a molecular weight of 458.22 g/mol. Its IUPAC name is N'-[3-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[3-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride
PubChem CID90674832
Molecular FormulaC27H56ClN3
Molecular Weight458.22 g/mol
Exact Mass457.42
IUPAC NameN'-[3-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCCNC(CCCCC1CCCCC1)CCCCC1CCCCC1
InChIInChI=1S/C27H55N3.ClH/c28-21-11-22-29-23-12-24-30-27(19-9-7-17-25-13-3-1-4-14-25)20-10-8-18-26-15-5-2-6-16-26;/h25-27,29-30H,1-24,28H2;1H
InChIKeyDYWOLJHZULHOKW-UHFFFAOYSA-N
XLogP6.98
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.22
LogP ≤ 56.98
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-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N'-[3-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride (CID 90674832) is N'-[3-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-[3-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-[3-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride is Cl.NCCCNCCCNC(CCCCC1CCCCC1)CCCCC1CCCCC1.
What is the InChIKey of N'-[3-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride?
The InChIKey is DYWOLJHZULHOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55N3.ClH/c28-21-11-22-29-23-12-24-30-27(19-9-7-17-25-13-3-1-4-14-25)20-10-8-18-26-15-5-2-6-16-26;/h25-27,29-30H,1-24,28H2;1H.
What are the key properties of N'-[3-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride?
N'-[3-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride has a molecular weight of 458.22 g/mol, XLogP of 6.98, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 90674832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).