N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride

C29H60ClN3 — CID 90674843

IUPACN'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride
SMILESCC(C)C1CCC(CCC(CCC2CCC(C(C)C)CC2)NCCCNCCCN)CC1.Cl
InChIInChI=1S/C29H59N3.ClH/c1-23(2)27-13-7-25(8-14-27)11-17-29(32-22-6-21-31-20-5-19-30)18-12-26-9-15-28(16-10-26)24(3)4;/h23-29,31-32H,5-22,30H2,1-4H3;1H
InChIKeyAPYSOTHLVLPCEQ-UHFFFAOYSA-N
MW486.27 g/mol
LogP7.18
Rot. Bonds16

About N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride

N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride (PubChem CID 90674843) has the molecular formula C29H60ClN3 and a molecular weight of 486.27 g/mol. Its IUPAC name is N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride
PubChem CID90674843
Molecular FormulaC29H60ClN3
Molecular Weight486.27 g/mol
Exact Mass485.45
IUPAC NameN'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride
SMILESCC(C)C1CCC(CCC(CCC2CCC(C(C)C)CC2)NCCCNCCCN)CC1.Cl
InChIInChI=1S/C29H59N3.ClH/c1-23(2)27-13-7-25(8-14-27)11-17-29(32-22-6-21-31-20-5-19-30)18-12-26-9-15-28(16-10-26)24(3)4;/h23-29,31-32H,5-22,30H2,1-4H3;1H
InChIKeyAPYSOTHLVLPCEQ-UHFFFAOYSA-N
XLogP7.18
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.27
LogP ≤ 57.18
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-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride (CID 90674843) is N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride is CC(C)C1CCC(CCC(CCC2CCC(C(C)C)CC2)NCCCNCCCN)CC1.Cl.
What is the InChIKey of N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride?
The InChIKey is APYSOTHLVLPCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59N3.ClH/c1-23(2)27-13-7-25(8-14-27)11-17-29(32-22-6-21-31-20-5-19-30)18-12-26-9-15-28(16-10-26)24(3)4;/h23-29,31-32H,5-22,30H2,1-4H3;1H.
What are the key properties of N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride?
N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride has a molecular weight of 486.27 g/mol, XLogP of 7.18, 16 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-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 90674843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).