CID 100972273

C16H33NO4+ — CID 100972273

IUPAC—
SMILESCCCCCCCCCCCC(=[O+])ON(CCO)CCO
InChIInChI=1S/C16H33NO4/c1-2-3-4-5-6-7-8-9-10-11-16(20)21-17(12-14-18)13-15-19/h18-19H,2-15H2,1H3/q+1
InChIKeyNLVSVYIRSVGWKP-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.65
Rot. Bonds15

About CID 100972273

CID 100972273 (PubChem CID 100972273) has the molecular formula C16H33NO4+ and a molecular weight of 303.44 g/mol.

Molecular Properties

Compound NameCID 100972273
PubChem CID100972273
Molecular FormulaC16H33NO4+
Molecular Weight303.44 g/mol
Exact Mass303.24
IUPAC Name—
SMILESCCCCCCCCCCCC(=[O+])ON(CCO)CCO
InChIInChI=1S/C16H33NO4/c1-2-3-4-5-6-7-8-9-10-11-16(20)21-17(12-14-18)13-15-19/h18-19H,2-15H2,1H3/q+1
InChIKeyNLVSVYIRSVGWKP-UHFFFAOYSA-N
XLogP2.65
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 100972273?
The IUPAC name of CID 100972273 (CID 100972273) is not available.
What is the SMILES notation for CID 100972273?
The canonical SMILES for CID 100972273 is CCCCCCCCCCCC(=[O+])ON(CCO)CCO.
What is the InChIKey of CID 100972273?
The InChIKey is NLVSVYIRSVGWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO4/c1-2-3-4-5-6-7-8-9-10-11-16(20)21-17(12-14-18)13-15-19/h18-19H,2-15H2,1H3/q+1.
What are the key properties of CID 100972273?
CID 100972273 has a molecular weight of 303.44 g/mol, XLogP of 2.65, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100972273 is sourced from PubChem (CID 100972273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).