N-[8-(ethylcarbamoyl)-1,12-bis(methylamino)-6-oxododecan-5-yl]-5,9-bis(methylamino)-2-[4-(methylamino)butyl]-4-oxononanamide

C33H67N7O4 — CID 148819127

About N-[8-(ethylcarbamoyl)-1,12-bis(methylamino)-6-oxododecan-5-yl]-5,9-bis(methylamino)-2-[4-(methylamino)butyl]-4-oxononanamide

N-[8-(ethylcarbamoyl)-1,12-bis(methylamino)-6-oxododecan-5-yl]-5,9-bis(methylamino)-2-[4-(methylamino)butyl]-4-oxononanamide (PubChem CID 148819127) has the molecular formula C33H67N7O4 and a molecular weight of 625.94 g/mol. Its IUPAC name is N-[8-(ethylcarbamoyl)-1,12-bis(methylamino)-6-oxododecan-5-yl]-5,9-bis(methylamino)-2-[4-(methylamino)butyl]-4-oxononanamide.

Molecular Properties

• Compound Name: N-[8-(ethylcarbamoyl)-1,12-bis(methylamino)-6-oxododecan-5-yl]-5,9-bis(methylamino)-2-[4-(methylamino)butyl]-4-oxononanamide
• PubChem CID: 148819127
• Molecular Formula: C33H67N7O4
• Molecular Weight: 625.94 g/mol
• Exact Mass: 625.53
• IUPAC Name: N-[8-(ethylcarbamoyl)-1,12-bis(methylamino)-6-oxododecan-5-yl]-5,9-bis(methylamino)-2-[4-(methylamino)butyl]-4-oxononanamide
• SMILES: CCNC(=O)C(CCCCNC)CC(=O)C(CCCCNC)NC(=O)C(CCCCNC)CC(=O)C(CCCCNC)NC
• InChI: InChI=1S/C33H67N7O4/c1-7-39-32(43)26(16-8-12-20-34-2)24-31(42)29(19-11-15-23-37-5)40-33(44)27(17-9-13-21-35-3)25-30(41)28(38-6)18-10-14-22-36-4/h26-29,34-38H,7-25H2,1-6H3,(H,39,43)(H,40,44)
• InChIKey: ORKXXPSTXCRBJW-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 152.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.94
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	7
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-[8-(ethylcarbamoyl)-1,12-bis(methylamino)-6-oxododecan-5-yl]-5,9-bis(methylamino)-2-[4-(methylamino)butyl]-4-oxononanamide?

The IUPAC name of N-[8-(ethylcarbamoyl)-1,12-bis(methylamino)-6-oxododecan-5-yl]-5,9-bis(methylamino)-2-[4-(methylamino)butyl]-4-oxononanamide (CID 148819127) is N-[8-(ethylcarbamoyl)-1,12-bis(methylamino)-6-oxododecan-5-yl]-5,9-bis(methylamino)-2-[4-(methylamino)butyl]-4-oxononanamide.

What is the SMILES notation for N-[8-(ethylcarbamoyl)-1,12-bis(methylamino)-6-oxododecan-5-yl]-5,9-bis(methylamino)-2-[4-(methylamino)butyl]-4-oxononanamide?

The canonical SMILES for N-[8-(ethylcarbamoyl)-1,12-bis(methylamino)-6-oxododecan-5-yl]-5,9-bis(methylamino)-2-[4-(methylamino)butyl]-4-oxononanamide is CCNC(=O)C(CCCCNC)CC(=O)C(CCCCNC)NC(=O)C(CCCCNC)CC(=O)C(CCCCNC)NC.

What is the InChIKey of N-[8-(ethylcarbamoyl)-1,12-bis(methylamino)-6-oxododecan-5-yl]-5,9-bis(methylamino)-2-[4-(methylamino)butyl]-4-oxononanamide?

The InChIKey is ORKXXPSTXCRBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67N7O4/c1-7-39-32(43)26(16-8-12-20-34-2)24-31(42)29(19-11-15-23-37-5)40-33(44)27(17-9-13-21-35-3)25-30(41)28(38-6)18-10-14-22-36-4/h26-29,34-38H,7-25H2,1-6H3,(H,39,43)(H,40,44).

What are the key properties of N-[8-(ethylcarbamoyl)-1,12-bis(methylamino)-6-oxododecan-5-yl]-5,9-bis(methylamino)-2-[4-(methylamino)butyl]-4-oxononanamide?

N-[8-(ethylcarbamoyl)-1,12-bis(methylamino)-6-oxododecan-5-yl]-5,9-bis(methylamino)-2-[4-(methylamino)butyl]-4-oxononanamide has a molecular weight of 625.94 g/mol, XLogP of 1.90, 31 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(ethylcarbamoyl)-1,12-bis(methylamino)-6-oxododecan-5-yl]-5,9-bis(methylamino)-2-[4-(methylamino)butyl]-4-oxononanamide is sourced from PubChem (CID 148819127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).