1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol

C37H80N4O3 — CID 58527566

IUPAC1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol
SMILESCCCCCCCCCCCC(O)CN(CCN(CCN)CCNCC(O)CC)CC(O)C(C)CCCCCCCCCC
InChIInChI=1S/C37H80N4O3/c1-5-8-10-12-14-16-18-20-22-24-36(43)32-41(30-29-40(27-25-38)28-26-39-31-35(42)7-3)33-37(44)34(4)23-21-19-17-15-13-11-9-6-2/h34-37,39,42-44H,5-33,38H2,1-4H3
InChIKeyCBMYLKLJPMCEAI-UHFFFAOYSA-N
MW629.07 g/mol
LogP6.72
Rot. Bonds35

About 1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol

1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol (PubChem CID 58527566) has the molecular formula C37H80N4O3 and a molecular weight of 629.07 g/mol. Its IUPAC name is 1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol.

Molecular Properties

Compound Name1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol
PubChem CID58527566
Molecular FormulaC37H80N4O3
Molecular Weight629.07 g/mol
Exact Mass628.62
IUPAC Name1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol
SMILESCCCCCCCCCCCC(O)CN(CCN(CCN)CCNCC(O)CC)CC(O)C(C)CCCCCCCCCC
InChIInChI=1S/C37H80N4O3/c1-5-8-10-12-14-16-18-20-22-24-36(43)32-41(30-29-40(27-25-38)28-26-39-31-35(42)7-3)33-37(44)34(4)23-21-19-17-15-13-11-9-6-2/h34-37,39,42-44H,5-33,38H2,1-4H3
InChIKeyCBMYLKLJPMCEAI-UHFFFAOYSA-N
XLogP6.72
TPSA105.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 56.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol?
The IUPAC name of 1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol (CID 58527566) is 1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol.
What is the SMILES notation for 1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol?
The canonical SMILES for 1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol is CCCCCCCCCCCC(O)CN(CCN(CCN)CCNCC(O)CC)CC(O)C(C)CCCCCCCCCC.
What is the InChIKey of 1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol?
The InChIKey is CBMYLKLJPMCEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H80N4O3/c1-5-8-10-12-14-16-18-20-22-24-36(43)32-41(30-29-40(27-25-38)28-26-39-31-35(42)7-3)33-37(44)34(4)23-21-19-17-15-13-11-9-6-2/h34-37,39,42-44H,5-33,38H2,1-4H3.
What are the key properties of 1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol?
1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol has a molecular weight of 629.07 g/mol, XLogP of 6.72, 35 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]-3-methyltridecan-2-ol is sourced from PubChem (CID 58527566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).