1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]-3-methyltridecan-2-ol

C35H76N4O2 — CID 59630636

About 1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]-3-methyltridecan-2-ol

1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]-3-methyltridecan-2-ol (PubChem CID 59630636) has the molecular formula C35H76N4O2 and a molecular weight of 585.02 g/mol. Its IUPAC name is 1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]-3-methyltridecan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]-3-methyltridecan-2-ol
• PubChem CID: 59630636
• Molecular Formula: C35H76N4O2
• Molecular Weight: 585.02 g/mol
• Exact Mass: 584.60
• IUPAC Name: 1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]-3-methyltridecan-2-ol
• SMILES: CCCCCCCCCCC(C)C(O)CN(CCN(CCN)CCNC)CC(O)C(C)CCCCCCCCCC
• InChI: InChI=1S/C35H76N4O2/c1-6-8-10-12-14-16-18-20-22-32(3)34(40)30-39(29-28-38(26-24-36)27-25-37-5)31-35(41)33(4)23-21-19-17-15-13-11-9-7-2/h32-35,37,40-41H,6-31,36H2,1-5H3
• InChIKey: IPCIROYOWLBGQM-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 84.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.02
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]-3-methyltridecan-2-ol?

The IUPAC name of 1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]-3-methyltridecan-2-ol (CID 59630636) is 1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]-3-methyltridecan-2-ol.

What is the SMILES notation for 1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]-3-methyltridecan-2-ol?

The canonical SMILES for 1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]-3-methyltridecan-2-ol is CCCCCCCCCCC(C)C(O)CN(CCN(CCN)CCNC)CC(O)C(C)CCCCCCCCCC.

What is the InChIKey of 1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]-3-methyltridecan-2-ol?

The InChIKey is IPCIROYOWLBGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H76N4O2/c1-6-8-10-12-14-16-18-20-22-32(3)34(40)30-39(29-28-38(26-24-36)27-25-37-5)31-35(41)33(4)23-21-19-17-15-13-11-9-7-2/h32-35,37,40-41H,6-31,36H2,1-5H3.

What are the key properties of 1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]-3-methyltridecan-2-ol?

1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]-3-methyltridecan-2-ol has a molecular weight of 585.02 g/mol, XLogP of 6.82, 32 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]-3-methyltridecan-2-ol is sourced from PubChem (CID 59630636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).