3-amino-4-hexadecyl-3-methylhexane-1,6-diol

C23H49NO2 — CID 54315589

IUPAC3-amino-4-hexadecyl-3-methylhexane-1,6-diol
SMILESCCCCCCCCCCCCCCCCC(CCO)C(C)(N)CCO
InChIInChI=1S/C23H49NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20-25)23(2,24)19-21-26/h22,25-26H,3-21,24H2,1-2H3
InChIKeySNXQGNCGPUXOLX-UHFFFAOYSA-N
MW371.65 g/mol
LogP5.96
Rot. Bonds20

About 3-amino-4-hexadecyl-3-methylhexane-1,6-diol

3-amino-4-hexadecyl-3-methylhexane-1,6-diol (PubChem CID 54315589) has the molecular formula C23H49NO2 and a molecular weight of 371.65 g/mol. Its IUPAC name is 3-amino-4-hexadecyl-3-methylhexane-1,6-diol.

Molecular Properties

Compound Name3-amino-4-hexadecyl-3-methylhexane-1,6-diol
PubChem CID54315589
Molecular FormulaC23H49NO2
Molecular Weight371.65 g/mol
Exact Mass371.38
IUPAC Name3-amino-4-hexadecyl-3-methylhexane-1,6-diol
SMILESCCCCCCCCCCCCCCCCC(CCO)C(C)(N)CCO
InChIInChI=1S/C23H49NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20-25)23(2,24)19-21-26/h22,25-26H,3-21,24H2,1-2H3
InChIKeySNXQGNCGPUXOLX-UHFFFAOYSA-N
XLogP5.96
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.65
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-amino-4-hexadecyl-3-methylhexane-1,6-diol?
The IUPAC name of 3-amino-4-hexadecyl-3-methylhexane-1,6-diol (CID 54315589) is 3-amino-4-hexadecyl-3-methylhexane-1,6-diol.
What is the SMILES notation for 3-amino-4-hexadecyl-3-methylhexane-1,6-diol?
The canonical SMILES for 3-amino-4-hexadecyl-3-methylhexane-1,6-diol is CCCCCCCCCCCCCCCCC(CCO)C(C)(N)CCO.
What is the InChIKey of 3-amino-4-hexadecyl-3-methylhexane-1,6-diol?
The InChIKey is SNXQGNCGPUXOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20-25)23(2,24)19-21-26/h22,25-26H,3-21,24H2,1-2H3.
What are the key properties of 3-amino-4-hexadecyl-3-methylhexane-1,6-diol?
3-amino-4-hexadecyl-3-methylhexane-1,6-diol has a molecular weight of 371.65 g/mol, XLogP of 5.96, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hexadecyl-3-methylhexane-1,6-diol is sourced from PubChem (CID 54315589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).