2-(1-aminocycloicosyl)propane-1,1-diol

C23H47NO2 — CID 155410308

IUPAC2-(1-aminocycloicosyl)propane-1,1-diol
SMILESCC(C(O)O)C1(N)CCCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C23H47NO2/c1-21(22(25)26)23(24)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-23/h21-22,25-26H,2-20,24H2,1H3
InChIKeyDGOKOBBBBIUKNW-UHFFFAOYSA-N
MW369.63 g/mol
LogP6.06
Rot. Bonds2

About 2-(1-aminocycloicosyl)propane-1,1-diol

2-(1-aminocycloicosyl)propane-1,1-diol (PubChem CID 155410308) has the molecular formula C23H47NO2 and a molecular weight of 369.63 g/mol. Its IUPAC name is 2-(1-aminocycloicosyl)propane-1,1-diol.

Molecular Properties

Compound Name2-(1-aminocycloicosyl)propane-1,1-diol
PubChem CID155410308
Molecular FormulaC23H47NO2
Molecular Weight369.63 g/mol
Exact Mass369.36
IUPAC Name2-(1-aminocycloicosyl)propane-1,1-diol
SMILESCC(C(O)O)C1(N)CCCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C23H47NO2/c1-21(22(25)26)23(24)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-23/h21-22,25-26H,2-20,24H2,1H3
InChIKeyDGOKOBBBBIUKNW-UHFFFAOYSA-N
XLogP6.06
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.63
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocycloicosyl)propane-1,1-diol?
The IUPAC name of 2-(1-aminocycloicosyl)propane-1,1-diol (CID 155410308) is 2-(1-aminocycloicosyl)propane-1,1-diol.
What is the SMILES notation for 2-(1-aminocycloicosyl)propane-1,1-diol?
The canonical SMILES for 2-(1-aminocycloicosyl)propane-1,1-diol is CC(C(O)O)C1(N)CCCCCCCCCCCCCCCCCCC1.
What is the InChIKey of 2-(1-aminocycloicosyl)propane-1,1-diol?
The InChIKey is DGOKOBBBBIUKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO2/c1-21(22(25)26)23(24)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-23/h21-22,25-26H,2-20,24H2,1H3.
What are the key properties of 2-(1-aminocycloicosyl)propane-1,1-diol?
2-(1-aminocycloicosyl)propane-1,1-diol has a molecular weight of 369.63 g/mol, XLogP of 6.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocycloicosyl)propane-1,1-diol is sourced from PubChem (CID 155410308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).