2-[(1-icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol

C28H56N4O2 — CID 122701087

IUPAC2-[(1-icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCCn1cc(CC(CO)(COC)NC)nn1
InChIInChI=1S/C28H56N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-24-27(30-31-32)23-28(25-33,29-2)26-34-3/h24,29,33H,4-23,25-26H2,1-3H3
InChIKeyFSJQSRDLIISGJK-UHFFFAOYSA-N
MW480.78 g/mol
LogP6.46
Rot. Bonds25

About 2-[(1-icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol

2-[(1-icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol (PubChem CID 122701087) has the molecular formula C28H56N4O2 and a molecular weight of 480.78 g/mol. Its IUPAC name is 2-[(1-icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol.

Molecular Properties

Compound Name2-[(1-icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol
PubChem CID122701087
Molecular FormulaC28H56N4O2
Molecular Weight480.78 g/mol
Exact Mass480.44
IUPAC Name2-[(1-icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCCn1cc(CC(CO)(COC)NC)nn1
InChIInChI=1S/C28H56N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-24-27(30-31-32)23-28(25-33,29-2)26-34-3/h24,29,33H,4-23,25-26H2,1-3H3
InChIKeyFSJQSRDLIISGJK-UHFFFAOYSA-N
XLogP6.46
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[(1-icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol?
The IUPAC name of 2-[(1-icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol (CID 122701087) is 2-[(1-icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol.
What is the SMILES notation for 2-[(1-icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol?
The canonical SMILES for 2-[(1-icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol is CCCCCCCCCCCCCCCCCCCCn1cc(CC(CO)(COC)NC)nn1.
What is the InChIKey of 2-[(1-icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol?
The InChIKey is FSJQSRDLIISGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-24-27(30-31-32)23-28(25-33,29-2)26-34-3/h24,29,33H,4-23,25-26H2,1-3H3.
What are the key properties of 2-[(1-icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol?
2-[(1-icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol has a molecular weight of 480.78 g/mol, XLogP of 6.46, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol is sourced from PubChem (CID 122701087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).