N'-[2-[3-[1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ylamino]propylamino]ethyl]propane-1,3-diamine;hydrochloride

C31H61ClN4 — CID 90674817

About N'-[2-[3-[1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ylamino]propylamino]ethyl]propane-1,3-diamine;hydrochloride

N'-[2-[3-[1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ylamino]propylamino]ethyl]propane-1,3-diamine;hydrochloride (PubChem CID 90674817) has the molecular formula C31H61ClN4 and a molecular weight of 525.31 g/mol. Its IUPAC name is N'-[2-[3-[1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ylamino]propylamino]ethyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

• Compound Name: N'-[2-[3-[1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ylamino]propylamino]ethyl]propane-1,3-diamine;hydrochloride
• PubChem CID: 90674817
• Molecular Formula: C31H61ClN4
• Molecular Weight: 525.31 g/mol
• Exact Mass: 524.46
• IUPAC Name: N'-[2-[3-[1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ylamino]propylamino]ethyl]propane-1,3-diamine;hydrochloride
• SMILES: CC1(C)C2CCC(C2)C1CCC(CCC1C2CCC(C2)C1(C)C)NCCCNCCNCCCN.Cl
• InChI: InChI=1S/C31H60N4.ClH/c1-30(2)25-9-7-23(21-25)28(30)13-11-27(35-18-6-17-34-20-19-33-16-5-15-32)12-14-29-24-8-10-26(22-24)31(29,3)4;/h23-29,33-35H,5-22,32H2,1-4H3;1H
• InChIKey: NNGFMJNVKYHZEJ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 62.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.31
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-[1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ylamino]propylamino]ethyl]propane-1,3-diamine;hydrochloride?

The IUPAC name of N'-[2-[3-[1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ylamino]propylamino]ethyl]propane-1,3-diamine;hydrochloride (CID 90674817) is N'-[2-[3-[1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ylamino]propylamino]ethyl]propane-1,3-diamine;hydrochloride.

What is the SMILES notation for N'-[2-[3-[1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ylamino]propylamino]ethyl]propane-1,3-diamine;hydrochloride?

The canonical SMILES for N'-[2-[3-[1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ylamino]propylamino]ethyl]propane-1,3-diamine;hydrochloride is CC1(C)C2CCC(C2)C1CCC(CCC1C2CCC(C2)C1(C)C)NCCCNCCNCCCN.Cl.

What is the InChIKey of N'-[2-[3-[1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ylamino]propylamino]ethyl]propane-1,3-diamine;hydrochloride?

The InChIKey is NNGFMJNVKYHZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60N4.ClH/c1-30(2)25-9-7-23(21-25)28(30)13-11-27(35-18-6-17-34-20-19-33-16-5-15-32)12-14-29-24-8-10-26(22-24)31(29,3)4;/h23-29,33-35H,5-22,32H2,1-4H3;1H.

What are the key properties of N'-[2-[3-[1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ylamino]propylamino]ethyl]propane-1,3-diamine;hydrochloride?

N'-[2-[3-[1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ylamino]propylamino]ethyl]propane-1,3-diamine;hydrochloride has a molecular weight of 525.31 g/mol, XLogP of 5.99, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[3-[1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ylamino]propylamino]ethyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 90674817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).