(Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid

C21H43NO3S — CID 87848448

IUPAC(Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(C)C(CN)S(=O)(=O)O
InChIInChI=1S/C21H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)21(19-22)26(23,24)25/h10-11,20-21H,3-9,12-19,22H2,1-2H3,(H,23,24,25)/b11-10-
InChIKeyIXVMKQQOLKKHQZ-KHPPLWFESA-N
MW389.65 g/mol
LogP5.88
Rot. Bonds18

About (Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid

(Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid (PubChem CID 87848448) has the molecular formula C21H43NO3S and a molecular weight of 389.65 g/mol. Its IUPAC name is (Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid.

Molecular Properties

Compound Name(Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid
PubChem CID87848448
Molecular FormulaC21H43NO3S
Molecular Weight389.65 g/mol
Exact Mass389.30
IUPAC Name(Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(C)C(CN)S(=O)(=O)O
InChIInChI=1S/C21H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)21(19-22)26(23,24)25/h10-11,20-21H,3-9,12-19,22H2,1-2H3,(H,23,24,25)/b11-10-
InChIKeyIXVMKQQOLKKHQZ-KHPPLWFESA-N
XLogP5.88
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.65
LogP ≤ 55.88
H-Bond Donors ≤ 52
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

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(z)-N-(octadec-9-en-1-yl)butane-1-sulfonamide
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1-Aminodocosa-7,10,13,16-tetraene-2-sulfonic acid
CID 53831606
6-(Aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid
CID 58053048
sodium (Z)-1-aminohenicos-12-ene-2-sulfonate
CID 87077007
(Z)-1-aminohenicos-12-ene-2-sulfonic acid
CID 87077008
4-(Aminomethyl)non-1-ene-4-sulfonic acid
CID 87260774
potassium (Z)-1-aminohenicos-12-ene-2-sulfonate
CID 87292676
(E)-1-aminoicos-3-ene-2-sulfonic acid
CID 87358150
1-Amino-3-ethenyloctane-2-sulfonic acid
CID 88342291
(7Z,10Z,13Z,16Z)-1-aminodocosa-7,10,13,16-tetraene-2-sulfonic acid
CID 88491462
(7Z,10Z,13Z,16Z)-2-aminodocosa-7,10,13,16-tetraene-1-sulfonic acid
CID 88491463

Frequently Asked Questions

What is the IUPAC name of (Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid?
The IUPAC name of (Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid (CID 87848448) is (Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid.
What is the SMILES notation for (Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid?
The canonical SMILES for (Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid is CCCCCCCC/C=C\CCCCCCCC(C)C(CN)S(=O)(=O)O.
What is the InChIKey of (Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid?
The InChIKey is IXVMKQQOLKKHQZ-KHPPLWFESA-N. The full InChI is InChI=1S/C21H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)21(19-22)26(23,24)25/h10-11,20-21H,3-9,12-19,22H2,1-2H3,(H,23,24,25)/b11-10-.
What are the key properties of (Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid?
(Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid has a molecular weight of 389.65 g/mol, XLogP of 5.88, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid is sourced from PubChem (CID 87848448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).