N-(3-aminopropyl)-3-[2,2-bis[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-azidopropoxy]propanamide

C23H47N9O6 — CID 170227083

About N-(3-aminopropyl)-3-[2,2-bis[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-azidopropoxy]propanamide

N-(3-aminopropyl)-3-[2,2-bis[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-azidopropoxy]propanamide (PubChem CID 170227083) has the molecular formula C23H47N9O6 and a molecular weight of 545.69 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-[2,2-bis[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-azidopropoxy]propanamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-3-[2,2-bis[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-azidopropoxy]propanamide
• PubChem CID: 170227083
• Molecular Formula: C23H47N9O6
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.36
• IUPAC Name: N-(3-aminopropyl)-3-[2,2-bis[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-azidopropoxy]propanamide
• SMILES: [N-]=[N+]=NCC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)COCCC(=O)NCCCN
• InChI: InChI=1S/C23H47N9O6/c24-7-1-10-28-20(33)4-13-36-17-23(16-31-32-27,18-37-14-5-21(34)29-11-2-8-25)19-38-15-6-22(35)30-12-3-9-26/h1-19,24-26H2,(H,28,33)(H,29,34)(H,30,35)
• InChIKey: PIJIPDJSSYCBJS-UHFFFAOYSA-N
• XLogP: -1.10
• TPSA: 241.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-[2,2-bis[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-azidopropoxy]propanamide?

The IUPAC name of N-(3-aminopropyl)-3-[2,2-bis[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-azidopropoxy]propanamide (CID 170227083) is N-(3-aminopropyl)-3-[2,2-bis[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-azidopropoxy]propanamide.

What is the SMILES notation for N-(3-aminopropyl)-3-[2,2-bis[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-azidopropoxy]propanamide?

The canonical SMILES for N-(3-aminopropyl)-3-[2,2-bis[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-azidopropoxy]propanamide is [N-]=[N+]=NCC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)COCCC(=O)NCCCN.

What is the InChIKey of N-(3-aminopropyl)-3-[2,2-bis[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-azidopropoxy]propanamide?

The InChIKey is PIJIPDJSSYCBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N9O6/c24-7-1-10-28-20(33)4-13-36-17-23(16-31-32-27,18-37-14-5-21(34)29-11-2-8-25)19-38-15-6-22(35)30-12-3-9-26/h1-19,24-26H2,(H,28,33)(H,29,34)(H,30,35).

What are the key properties of N-(3-aminopropyl)-3-[2,2-bis[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-azidopropoxy]propanamide?

N-(3-aminopropyl)-3-[2,2-bis[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-azidopropoxy]propanamide has a molecular weight of 545.69 g/mol, XLogP of -1.10, 26 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-3-[2,2-bis[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-azidopropoxy]propanamide is sourced from PubChem (CID 170227083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).