sodium (Z)-1-aminohenicos-12-ene-2-sulfonate

C21H42NNaO3S — CID 87077007

IUPACsodium (Z)-1-aminohenicos-12-ene-2-sulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(CN)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H43NO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)26(23,24)25;/h9-10,21H,2-8,11-20,22H2,1H3,(H,23,24,25);/q;+1/p-1/b10-9-;
InChIKeyPDHNNDIUVNYOGH-KVVVOXFISA-M
MW411.63 g/mol
LogP2.68
Rot. Bonds19

About sodium (Z)-1-aminohenicos-12-ene-2-sulfonate

sodium (Z)-1-aminohenicos-12-ene-2-sulfonate (PubChem CID 87077007) has the molecular formula C21H42NNaO3S and a molecular weight of 411.63 g/mol. Its IUPAC name is sodium (Z)-1-aminohenicos-12-ene-2-sulfonate.

Molecular Properties

Compound Namesodium (Z)-1-aminohenicos-12-ene-2-sulfonate
PubChem CID87077007
Molecular FormulaC21H42NNaO3S
Molecular Weight411.63 g/mol
Exact Mass411.28
IUPAC Namesodium (Z)-1-aminohenicos-12-ene-2-sulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(CN)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H43NO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)26(23,24)25;/h9-10,21H,2-8,11-20,22H2,1H3,(H,23,24,25);/q;+1/p-1/b10-9-;
InChIKeyPDHNNDIUVNYOGH-KVVVOXFISA-M
XLogP2.68
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.63
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-aminohenicos-12-ene-2-sulfonate?
The IUPAC name of sodium (Z)-1-aminohenicos-12-ene-2-sulfonate (CID 87077007) is sodium (Z)-1-aminohenicos-12-ene-2-sulfonate.
What is the SMILES notation for sodium (Z)-1-aminohenicos-12-ene-2-sulfonate?
The canonical SMILES for sodium (Z)-1-aminohenicos-12-ene-2-sulfonate is CCCCCCCC/C=C\CCCCCCCCCC(CN)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (Z)-1-aminohenicos-12-ene-2-sulfonate?
The InChIKey is PDHNNDIUVNYOGH-KVVVOXFISA-M. The full InChI is InChI=1S/C21H43NO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)26(23,24)25;/h9-10,21H,2-8,11-20,22H2,1H3,(H,23,24,25);/q;+1/p-1/b10-9-;.
What are the key properties of sodium (Z)-1-aminohenicos-12-ene-2-sulfonate?
sodium (Z)-1-aminohenicos-12-ene-2-sulfonate has a molecular weight of 411.63 g/mol, XLogP of 2.68, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-aminohenicos-12-ene-2-sulfonate is sourced from PubChem (CID 87077007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).