CID 170843362

C21H43NNaO3S — CID 170843362

IUPAC—
SMILESCCCCCCCCC=CCCCCCCCCN(C)CCS(=O)(=O)O.[Na]
InChIInChI=1S/C21H43NO3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25;/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25);
InChIKeyGXZNTTXRLVVXRJ-UHFFFAOYSA-N
MW412.64 g/mol
LogP5.46
Rot. Bonds19

About CID 170843362

CID 170843362 (PubChem CID 170843362) has the molecular formula C21H43NNaO3S and a molecular weight of 412.64 g/mol.

Molecular Properties

Compound NameCID 170843362
PubChem CID170843362
Molecular FormulaC21H43NNaO3S
Molecular Weight412.64 g/mol
Exact Mass412.29
IUPAC Name—
SMILESCCCCCCCCC=CCCCCCCCCN(C)CCS(=O)(=O)O.[Na]
InChIInChI=1S/C21H43NO3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25;/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25);
InChIKeyGXZNTTXRLVVXRJ-UHFFFAOYSA-N
XLogP5.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
CID 173121917
(Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid
CID 121330534
3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222
silver;sodium;bis(2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate)
CID 159978293
hexadec-4-ene-1-sulfonic acid
CID 54039350
3-[methyl(pentyl)amino]propane-1-sulfonic acid
CID 90277670
tetradec-3-ene-1-sulfonic acid
CID 54404053
2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid
CID 173463847
sodium;hydride;(Z)-octadec-9-ene-1-sulfonic acid
CID 173328346
4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284668
4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284664
N,N,N'-trimethyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
CID 6437658

Frequently Asked Questions

What is the IUPAC name of CID 170843362?
The IUPAC name of CID 170843362 (CID 170843362) is not available.
What is the SMILES notation for CID 170843362?
The canonical SMILES for CID 170843362 is CCCCCCCCC=CCCCCCCCCN(C)CCS(=O)(=O)O.[Na].
What is the InChIKey of CID 170843362?
The InChIKey is GXZNTTXRLVVXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25;/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25);.
What are the key properties of CID 170843362?
CID 170843362 has a molecular weight of 412.64 g/mol, XLogP of 5.46, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170843362 is sourced from PubChem (CID 170843362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).