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

C29H59N3 — CID 21396652

IUPACN'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine
SMILESCC(C)C1CCC(CCC(CCC2CCC(C(C)C)CC2)NCCCNCCCN)CC1
InChIInChI=1S/C29H59N3/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
InChIKeyPCBZQKZZJOZLLW-UHFFFAOYSA-N
MW449.81 g/mol
LogP6.76
Rot. Bonds16

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

N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine (PubChem CID 21396652) has the molecular formula C29H59N3 and a molecular weight of 449.81 g/mol. Its IUPAC name is N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine
PubChem CID21396652
Molecular FormulaC29H59N3
Molecular Weight449.81 g/mol
Exact Mass449.47
IUPAC NameN'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine
SMILESCC(C)C1CCC(CCC(CCC2CCC(C(C)C)CC2)NCCCNCCCN)CC1
InChIInChI=1S/C29H59N3/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
InChIKeyPCBZQKZZJOZLLW-UHFFFAOYSA-N
XLogP6.76
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.81
LogP ≤ 56.76
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?
The IUPAC name of N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine (CID 21396652) is N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine is CC(C)C1CCC(CCC(CCC2CCC(C(C)C)CC2)NCCCNCCCN)CC1.
What is the InChIKey of N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine?
The InChIKey is PCBZQKZZJOZLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59N3/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.
What are the key properties of N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine?
N'-[3-[1,5-bis(4-propan-2-ylcyclohexyl)pentan-3-ylamino]propyl]propane-1,3-diamine has a molecular weight of 449.81 g/mol, XLogP of 6.76, 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 is sourced from PubChem (CID 21396652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).