3-[2-[2-[2-aminoethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]-N-methylpropanamide

C40H83N7O3 — CID 88673589

About 3-[2-[2-[2-aminoethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]-N-methylpropanamide

3-[2-[2-[2-aminoethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]-N-methylpropanamide (PubChem CID 88673589) has the molecular formula C40H83N7O3 and a molecular weight of 710.15 g/mol. Its IUPAC name is 3-[2-[2-[2-aminoethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[2-[2-aminoethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]-N-methylpropanamide
• PubChem CID: 88673589
• Molecular Formula: C40H83N7O3
• Molecular Weight: 710.15 g/mol
• Exact Mass: 709.66
• IUPAC Name: 3-[2-[2-[2-aminoethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]-N-methylpropanamide
• SMILES: CCCCCCCCCCC(C)NC(=O)CCN(CCN)CCNCCN(CCC(=O)NC)CCC(=O)NC(C)CCCCCCCCCC
• InChI: InChI=1S/C40H83N7O3/c1-6-8-10-12-14-16-18-20-22-36(3)44-39(49)25-31-46(30-24-38(48)42-5)34-28-43-29-35-47(33-27-41)32-26-40(50)45-37(4)23-21-19-17-15-13-11-9-7-2/h36-37,43H,6-35,41H2,1-5H3,(H,42,48)(H,44,49)(H,45,50)
• InChIKey: SOCOHUWOEHGBOG-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 131.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.15
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-aminoethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]-N-methylpropanamide?

The IUPAC name of 3-[2-[2-[2-aminoethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]-N-methylpropanamide (CID 88673589) is 3-[2-[2-[2-aminoethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]-N-methylpropanamide.

What is the SMILES notation for 3-[2-[2-[2-aminoethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]-N-methylpropanamide?

The canonical SMILES for 3-[2-[2-[2-aminoethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]-N-methylpropanamide is CCCCCCCCCCC(C)NC(=O)CCN(CCN)CCNCCN(CCC(=O)NC)CCC(=O)NC(C)CCCCCCCCCC.

What is the InChIKey of 3-[2-[2-[2-aminoethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]-N-methylpropanamide?

The InChIKey is SOCOHUWOEHGBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H83N7O3/c1-6-8-10-12-14-16-18-20-22-36(3)44-39(49)25-31-46(30-24-38(48)42-5)34-28-43-29-35-47(33-27-41)32-26-40(50)45-37(4)23-21-19-17-15-13-11-9-7-2/h36-37,43H,6-35,41H2,1-5H3,(H,42,48)(H,44,49)(H,45,50).

What are the key properties of 3-[2-[2-[2-aminoethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]-N-methylpropanamide?

3-[2-[2-[2-aminoethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]-N-methylpropanamide has a molecular weight of 710.15 g/mol, XLogP of 6.13, 37 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-aminoethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecan-2-ylamino)-3-oxopropyl]amino]-N-methylpropanamide is sourced from PubChem (CID 88673589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).