N'-[3-[1,5-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride

C31H52ClN3 — CID 90674856

IUPACN'-[3-[1,5-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride
SMILESCC(C)(C)c1ccc(CCC(CCc2ccc(C(C)(C)C)cc2)NCCCNCCCN)cc1.Cl
InChIInChI=1S/C31H51N3.ClH/c1-30(2,3)27-15-9-25(10-16-27)13-19-29(34-24-8-23-33-22-7-21-32)20-14-26-11-17-28(18-12-26)31(4,5)6;/h9-12,15-18,29,33-34H,7-8,13-14,19-24,32H2,1-6H3;1H
InChIKeyJYLCJJLGZXGEBI-UHFFFAOYSA-N
MW502.23 g/mol
LogP6.56
Rot. Bonds14

About N'-[3-[1,5-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride

N'-[3-[1,5-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride (PubChem CID 90674856) has the molecular formula C31H52ClN3 and a molecular weight of 502.23 g/mol. Its IUPAC name is N'-[3-[1,5-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[3-[1,5-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride
PubChem CID90674856
Molecular FormulaC31H52ClN3
Molecular Weight502.23 g/mol
Exact Mass501.38
IUPAC NameN'-[3-[1,5-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride
SMILESCC(C)(C)c1ccc(CCC(CCc2ccc(C(C)(C)C)cc2)NCCCNCCCN)cc1.Cl
InChIInChI=1S/C31H51N3.ClH/c1-30(2,3)27-15-9-25(10-16-27)13-19-29(34-24-8-23-33-22-7-21-32)20-14-26-11-17-28(18-12-26)31(4,5)6;/h9-12,15-18,29,33-34H,7-8,13-14,19-24,32H2,1-6H3;1H
InChIKeyJYLCJJLGZXGEBI-UHFFFAOYSA-N
XLogP6.56
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.23
LogP ≤ 56.56
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-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N'-[3-[1,5-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride (CID 90674856) is N'-[3-[1,5-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-[3-[1,5-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-[3-[1,5-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride is CC(C)(C)c1ccc(CCC(CCc2ccc(C(C)(C)C)cc2)NCCCNCCCN)cc1.Cl.
What is the InChIKey of N'-[3-[1,5-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride?
The InChIKey is JYLCJJLGZXGEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3.ClH/c1-30(2,3)27-15-9-25(10-16-27)13-19-29(34-24-8-23-33-22-7-21-32)20-14-26-11-17-28(18-12-26)31(4,5)6;/h9-12,15-18,29,33-34H,7-8,13-14,19-24,32H2,1-6H3;1H.
What are the key properties of N'-[3-[1,5-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride?
N'-[3-[1,5-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride has a molecular weight of 502.23 g/mol, XLogP of 6.56, 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-bis(4-tert-butylphenyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 90674856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).