amino (Z)-octadec-9-enoate;sulfuric acid

C18H37NO6S — CID 174913688

IUPACamino (Z)-octadec-9-enoate;sulfuric acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)ON.O=S(=O)(O)O
InChIInChI=1S/C18H35NO2.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)21-19;1-5(2,3)4/h9-10H,2-8,11-17,19H2,1H3;(H2,1,2,3,4)/b10-9-;
InChIKeyFWUVZFCXIZPZET-KVVVOXFISA-N
MW395.56 g/mol
LogP4.79
Rot. Bonds15

About amino (Z)-octadec-9-enoate;sulfuric acid

amino (Z)-octadec-9-enoate;sulfuric acid (PubChem CID 174913688) has the molecular formula C18H37NO6S and a molecular weight of 395.56 g/mol. Its IUPAC name is amino (Z)-octadec-9-enoate;sulfuric acid.

Molecular Properties

Compound Nameamino (Z)-octadec-9-enoate;sulfuric acid
PubChem CID174913688
Molecular FormulaC18H37NO6S
Molecular Weight395.56 g/mol
Exact Mass395.23
IUPAC Nameamino (Z)-octadec-9-enoate;sulfuric acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)ON.O=S(=O)(O)O
InChIInChI=1S/C18H35NO2.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)21-19;1-5(2,3)4/h9-10H,2-8,11-17,19H2,1H3;(H2,1,2,3,4)/b10-9-;
InChIKeyFWUVZFCXIZPZET-KVVVOXFISA-N
XLogP4.79
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.56
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

amino (Z)-octadec-9-enoate
CID 87082504
sodium;hydride;(Z)-octadec-9-enamide;sulfuric acid
CID 174552501
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate
CID 175149872
tetracosyl (Z)-icos-11-enoate
CID 72710761
3-[(E)-octadec-9-enoyl]oxypropyl octadec-9-enoate
CID 164511575
[(Z)-hexadec-9-enyl] tritriacontanoate
CID 168953401

Frequently Asked Questions

What is the IUPAC name of amino (Z)-octadec-9-enoate;sulfuric acid?
The IUPAC name of amino (Z)-octadec-9-enoate;sulfuric acid (CID 174913688) is amino (Z)-octadec-9-enoate;sulfuric acid.
What is the SMILES notation for amino (Z)-octadec-9-enoate;sulfuric acid?
The canonical SMILES for amino (Z)-octadec-9-enoate;sulfuric acid is CCCCCCCC/C=C\CCCCCCCC(=O)ON.O=S(=O)(O)O.
What is the InChIKey of amino (Z)-octadec-9-enoate;sulfuric acid?
The InChIKey is FWUVZFCXIZPZET-KVVVOXFISA-N. The full InChI is InChI=1S/C18H35NO2.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)21-19;1-5(2,3)4/h9-10H,2-8,11-17,19H2,1H3;(H2,1,2,3,4)/b10-9-;.
What are the key properties of amino (Z)-octadec-9-enoate;sulfuric acid?
amino (Z)-octadec-9-enoate;sulfuric acid has a molecular weight of 395.56 g/mol, XLogP of 4.79, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino (Z)-octadec-9-enoate;sulfuric acid is sourced from PubChem (CID 174913688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).