CID 172681063

C17H33NNaO — CID 172681063

IUPAC—
SMILESC=CC(=O)NC(C)CCCCCCCCCCCC.[Na]
InChIInChI=1S/C17H33NO.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)18-17(19)5-2;/h5,16H,2,4,6-15H2,1,3H3,(H,18,19);
InChIKeyAKDIDKKTOBFBIK-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.61
Rot. Bonds13

About CID 172681063

CID 172681063 (PubChem CID 172681063) has the molecular formula C17H33NNaO and a molecular weight of 290.45 g/mol.

Molecular Properties

Compound NameCID 172681063
PubChem CID172681063
Molecular FormulaC17H33NNaO
Molecular Weight290.45 g/mol
Exact Mass290.25
IUPAC Name—
SMILESC=CC(=O)NC(C)CCCCCCCCCCCC.[Na]
InChIInChI=1S/C17H33NO.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)18-17(19)5-2;/h5,16H,2,4,6-15H2,1,3H3,(H,18,19);
InChIKeyAKDIDKKTOBFBIK-UHFFFAOYSA-N
XLogP4.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 172681063?
The IUPAC name of CID 172681063 (CID 172681063) is not available.
What is the SMILES notation for CID 172681063?
The canonical SMILES for CID 172681063 is C=CC(=O)NC(C)CCCCCCCCCCCC.[Na].
What is the InChIKey of CID 172681063?
The InChIKey is AKDIDKKTOBFBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)18-17(19)5-2;/h5,16H,2,4,6-15H2,1,3H3,(H,18,19);.
What are the key properties of CID 172681063?
CID 172681063 has a molecular weight of 290.45 g/mol, XLogP of 4.61, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172681063 is sourced from PubChem (CID 172681063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).