(3-ethenyl-2,2,3,4-tetrahydroxynonadecyl)azanium chloride

C21H44ClNO4 — CID 140985364

IUPAC(3-ethenyl-2,2,3,4-tetrahydroxynonadecyl)azanium chloride
SMILESC=CC(O)(C(O)CCCCCCCCCCCCCCC)C(O)(O)C[NH3+].[Cl-]
InChIInChI=1S/C21H43NO4.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)20(24,4-2)21(25,26)18-22;/h4,19,23-26H,2-3,5-18,22H2,1H3;1H
InChIKeyXBKOLTBIUUCNTO-UHFFFAOYSA-N
MW410.04 g/mol
LogP-0.33
Rot. Bonds18

About (3-ethenyl-2,2,3,4-tetrahydroxynonadecyl)azanium chloride

(3-ethenyl-2,2,3,4-tetrahydroxynonadecyl)azanium chloride (PubChem CID 140985364) has the molecular formula C21H44ClNO4 and a molecular weight of 410.04 g/mol. Its IUPAC name is (3-ethenyl-2,2,3,4-tetrahydroxynonadecyl)azanium chloride.

Molecular Properties

Compound Name(3-ethenyl-2,2,3,4-tetrahydroxynonadecyl)azanium chloride
PubChem CID140985364
Molecular FormulaC21H44ClNO4
Molecular Weight410.04 g/mol
Exact Mass409.30
IUPAC Name(3-ethenyl-2,2,3,4-tetrahydroxynonadecyl)azanium chloride
SMILESC=CC(O)(C(O)CCCCCCCCCCCCCCC)C(O)(O)C[NH3+].[Cl-]
InChIInChI=1S/C21H43NO4.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)20(24,4-2)21(25,26)18-22;/h4,19,23-26H,2-3,5-18,22H2,1H3;1H
InChIKeyXBKOLTBIUUCNTO-UHFFFAOYSA-N
XLogP-0.33
TPSA108.56 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.04
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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3,3-diethyldecan-4-ol
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2-methyldodecane-2,3-diol
CID 90439854
2-methylheptadecane-2,3-diol
CID 90439823
15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol
CID 158728411
2-hex-5-enylnonadecane-1,2,3-triol
CID 87669583
1-iodo-3-methyldec-1-ene-3,4-diol
CID 57012845
3-methyldodecane-3,4-diol
CID 103448703
8-pentylhexadecane-8,9-diol
CID 141007443
7-heptyltetradecane-6,7,8-triol
CID 57173572

Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-2,2,3,4-tetrahydroxynonadecyl)azanium chloride?
The IUPAC name of (3-ethenyl-2,2,3,4-tetrahydroxynonadecyl)azanium chloride (CID 140985364) is (3-ethenyl-2,2,3,4-tetrahydroxynonadecyl)azanium chloride.
What is the SMILES notation for (3-ethenyl-2,2,3,4-tetrahydroxynonadecyl)azanium chloride?
The canonical SMILES for (3-ethenyl-2,2,3,4-tetrahydroxynonadecyl)azanium chloride is C=CC(O)(C(O)CCCCCCCCCCCCCCC)C(O)(O)C[NH3+].[Cl-].
What is the InChIKey of (3-ethenyl-2,2,3,4-tetrahydroxynonadecyl)azanium chloride?
The InChIKey is XBKOLTBIUUCNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO4.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)20(24,4-2)21(25,26)18-22;/h4,19,23-26H,2-3,5-18,22H2,1H3;1H.
What are the key properties of (3-ethenyl-2,2,3,4-tetrahydroxynonadecyl)azanium chloride?
(3-ethenyl-2,2,3,4-tetrahydroxynonadecyl)azanium chloride has a molecular weight of 410.04 g/mol, XLogP of -0.33, 18 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-2,2,3,4-tetrahydroxynonadecyl)azanium chloride is sourced from PubChem (CID 140985364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).