N'-(4-aminobutyl)-N-(2-aminoethyl)-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]-N-propylpentane-1,5-diamine;2-amino-N-methylheptanamide

C35H83N11O — CID 162075325

About N'-(4-aminobutyl)-N-(2-aminoethyl)-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]-N-propylpentane-1,5-diamine;2-amino-N-methylheptanamide

N'-(4-aminobutyl)-N-(2-aminoethyl)-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]-N-propylpentane-1,5-diamine;2-amino-N-methylheptanamide (PubChem CID 162075325) has the molecular formula C35H83N11O and a molecular weight of 674.13 g/mol. Its IUPAC name is N'-(4-aminobutyl)-N-(2-aminoethyl)-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]-N-propylpentane-1,5-diamine;2-amino-N-methylheptanamide.

Molecular Properties

• Compound Name: N'-(4-aminobutyl)-N-(2-aminoethyl)-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]-N-propylpentane-1,5-diamine;2-amino-N-methylheptanamide
• PubChem CID: 162075325
• Molecular Formula: C35H83N11O
• Molecular Weight: 674.13 g/mol
• Exact Mass: 673.68
• IUPAC Name: N'-(4-aminobutyl)-N-(2-aminoethyl)-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]-N-propylpentane-1,5-diamine;2-amino-N-methylheptanamide
• SMILES: CCCCCC(N)C(=O)NC.CCCNCCN(CCN(CCN)CCN)CCN(CCCCN)CCCCCN(CCC)CCN
• InChI: InChI=1S/C27H65N9.C8H18N2O/c1-3-14-32-15-23-36(27-25-35(21-12-30)22-13-31)26-24-34(19-9-6-10-28)18-8-5-7-17-33(16-4-2)20-11-29;1-3-4-5-6-7(9)8(11)10-2/h32H,3-31H2,1-2H3;7H,3-6,9H2,1-2H3,(H,10,11)
• InChIKey: ZBPZMHXKBFJZHZ-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 184.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.13
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(4-aminobutyl)-N-(2-aminoethyl)-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]-N-propylpentane-1,5-diamine;2-amino-N-methylheptanamide?

The IUPAC name of N'-(4-aminobutyl)-N-(2-aminoethyl)-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]-N-propylpentane-1,5-diamine;2-amino-N-methylheptanamide (CID 162075325) is N'-(4-aminobutyl)-N-(2-aminoethyl)-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]-N-propylpentane-1,5-diamine;2-amino-N-methylheptanamide.

What is the SMILES notation for N'-(4-aminobutyl)-N-(2-aminoethyl)-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]-N-propylpentane-1,5-diamine;2-amino-N-methylheptanamide?

The canonical SMILES for N'-(4-aminobutyl)-N-(2-aminoethyl)-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]-N-propylpentane-1,5-diamine;2-amino-N-methylheptanamide is CCCCCC(N)C(=O)NC.CCCNCCN(CCN(CCN)CCN)CCN(CCCCN)CCCCCN(CCC)CCN.

What is the InChIKey of N'-(4-aminobutyl)-N-(2-aminoethyl)-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]-N-propylpentane-1,5-diamine;2-amino-N-methylheptanamide?

The InChIKey is ZBPZMHXKBFJZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H65N9.C8H18N2O/c1-3-14-32-15-23-36(27-25-35(21-12-30)22-13-31)26-24-34(19-9-6-10-28)18-8-5-7-17-33(16-4-2)20-11-29;1-3-4-5-6-7(9)8(11)10-2/h32H,3-31H2,1-2H3;7H,3-6,9H2,1-2H3,(H,10,11).

What are the key properties of N'-(4-aminobutyl)-N-(2-aminoethyl)-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]-N-propylpentane-1,5-diamine;2-amino-N-methylheptanamide?

N'-(4-aminobutyl)-N-(2-aminoethyl)-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]-N-propylpentane-1,5-diamine;2-amino-N-methylheptanamide has a molecular weight of 674.13 g/mol, XLogP of 1.03, 34 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-aminobutyl)-N-(2-aminoethyl)-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]-N-propylpentane-1,5-diamine;2-amino-N-methylheptanamide is sourced from PubChem (CID 162075325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).