CID 158406819

C20H44NO3+ — CID 158406819

IUPAC—
SMILESCCCCCCCCCCCC[N+](C)(C)C1CCCCC1.OOO
InChIInChI=1S/C20H42N.H2O3/c1-4-5-6-7-8-9-10-11-12-16-19-21(2,3)20-17-14-13-15-18-20;1-3-2/h20H,4-19H2,1-3H3;1-2H/q+1;
InChIKeyGYUOXUJLMWDPFZ-UHFFFAOYSA-N
MW346.58 g/mol
LogP6.27
Rot. Bonds12

About CID 158406819

CID 158406819 (PubChem CID 158406819) has the molecular formula C20H44NO3+ and a molecular weight of 346.58 g/mol.

Molecular Properties

Compound NameCID 158406819
PubChem CID158406819
Molecular FormulaC20H44NO3+
Molecular Weight346.58 g/mol
Exact Mass346.33
IUPAC Name—
SMILESCCCCCCCCCCCC[N+](C)(C)C1CCCCC1.OOO
InChIInChI=1S/C20H42N.H2O3/c1-4-5-6-7-8-9-10-11-12-16-19-21(2,3)20-17-14-13-15-18-20;1-3-2/h20H,4-19H2,1-3H3;1-2H/q+1;
InChIKeyGYUOXUJLMWDPFZ-UHFFFAOYSA-N
XLogP6.27
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.58
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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cyclohexyl-dipropyl-tetradecylazanium
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CID 10712689
cyclododecyloxymethyl-decyl-dimethylazanium chloride
CID 10645663
cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium
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dibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide
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Frequently Asked Questions

What is the IUPAC name of CID 158406819?
The IUPAC name of CID 158406819 (CID 158406819) is not available.
What is the SMILES notation for CID 158406819?
The canonical SMILES for CID 158406819 is CCCCCCCCCCCC[N+](C)(C)C1CCCCC1.OOO.
What is the InChIKey of CID 158406819?
The InChIKey is GYUOXUJLMWDPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N.H2O3/c1-4-5-6-7-8-9-10-11-12-16-19-21(2,3)20-17-14-13-15-18-20;1-3-2/h20H,4-19H2,1-3H3;1-2H/q+1;.
What are the key properties of CID 158406819?
CID 158406819 has a molecular weight of 346.58 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158406819 is sourced from PubChem (CID 158406819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).