N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride

C23H35ClN4 — CID 56666856

About N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride

N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride (PubChem CID 56666856) has the molecular formula C23H35ClN4 and a molecular weight of 403.01 g/mol. Its IUPAC name is N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride.

Molecular Properties

• Compound Name: N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride
• PubChem CID: 56666856
• Molecular Formula: C23H35ClN4
• Molecular Weight: 403.01 g/mol
• Exact Mass: 402.26
• IUPAC Name: N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride
• SMILES: CCCCn1c2ccccc2c2ccnc(CNCCCN(CC)CC)c21.Cl
• InChI: InChI=1S/C23H34N4.ClH/c1-4-7-17-27-22-12-9-8-11-19(22)20-13-15-25-21(23(20)27)18-24-14-10-16-26(5-2)6-3;/h8-9,11-13,15,24H,4-7,10,14,16-18H2,1-3H3;1H
• InChIKey: IMVXOCKHHOEEBR-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.01
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
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-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride?

The IUPAC name of N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride (CID 56666856) is N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride.

What is the SMILES notation for N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride?

The canonical SMILES for N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride is CCCCn1c2ccccc2c2ccnc(CNCCCN(CC)CC)c21.Cl.

What is the InChIKey of N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride?

The InChIKey is IMVXOCKHHOEEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4.ClH/c1-4-7-17-27-22-12-9-8-11-19(22)20-13-15-25-21(23(20)27)18-24-14-10-16-26(5-2)6-3;/h8-9,11-13,15,24H,4-7,10,14,16-18H2,1-3H3;1H.

What are the key properties of N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride?

N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride has a molecular weight of 403.01 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride is sourced from PubChem (CID 56666856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).