N'-[4-[[3,4-bis[[4-(4-aminobutylamino)butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine;hydrochloride

C33H70ClN9 — CID 45263745

About N'-[4-[[3,4-bis[[4-(4-aminobutylamino)butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine;hydrochloride

N'-[4-[[3,4-bis[[4-(4-aminobutylamino)butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine;hydrochloride (PubChem CID 45263745) has the molecular formula C33H70ClN9 and a molecular weight of 628.44 g/mol. Its IUPAC name is N'-[4-[[3,4-bis[[4-(4-aminobutylamino)butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

• Compound Name: N'-[4-[[3,4-bis[[4-(4-aminobutylamino)butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine;hydrochloride
• PubChem CID: 45263745
• Molecular Formula: C33H70ClN9
• Molecular Weight: 628.44 g/mol
• Exact Mass: 627.54
• IUPAC Name: N'-[4-[[3,4-bis[[4-(4-aminobutylamino)butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine;hydrochloride
• SMILES: Cl.NCCCCNCCCCNCc1ccc(CNCCCCNCCCCN)c(CNCCCCNCCCCN)c1
• InChI: InChI=1S/C33H69N9.ClH/c34-15-1-4-18-37-21-7-10-24-40-28-31-13-14-32(29-41-25-11-8-22-38-19-5-2-16-35)33(27-31)30-42-26-12-9-23-39-20-6-3-17-36;/h13-14,27,37-42H,1-12,15-26,28-30,34-36H2;1H
• InChIKey: BJPWYVCBFSWMCT-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 150.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.44
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[3,4-bis[[4-(4-aminobutylamino)butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine;hydrochloride?

The IUPAC name of N'-[4-[[3,4-bis[[4-(4-aminobutylamino)butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine;hydrochloride (CID 45263745) is N'-[4-[[3,4-bis[[4-(4-aminobutylamino)butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine;hydrochloride.

What is the SMILES notation for N'-[4-[[3,4-bis[[4-(4-aminobutylamino)butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine;hydrochloride?

The canonical SMILES for N'-[4-[[3,4-bis[[4-(4-aminobutylamino)butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine;hydrochloride is Cl.NCCCCNCCCCNCc1ccc(CNCCCCNCCCCN)c(CNCCCCNCCCCN)c1.

What is the InChIKey of N'-[4-[[3,4-bis[[4-(4-aminobutylamino)butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine;hydrochloride?

The InChIKey is BJPWYVCBFSWMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H69N9.ClH/c34-15-1-4-18-37-21-7-10-24-40-28-31-13-14-32(29-41-25-11-8-22-38-19-5-2-16-35)33(27-31)30-42-26-12-9-23-39-20-6-3-17-36;/h13-14,27,37-42H,1-12,15-26,28-30,34-36H2;1H.

What are the key properties of N'-[4-[[3,4-bis[[4-(4-aminobutylamino)butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine;hydrochloride?

N'-[4-[[3,4-bis[[4-(4-aminobutylamino)butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine;hydrochloride has a molecular weight of 628.44 g/mol, XLogP of 2.70, 33 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[[3,4-bis[[4-(4-aminobutylamino)butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 45263745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).