CID 159556097

C26H56NO3+ — CID 159556097

IUPAC—
SMILESCCCCCCCCCCCCCC[N+](CCC)(CCC)C1CCCCC1.OOO
InChIInChI=1S/C26H54N.H2O3/c1-4-7-8-9-10-11-12-13-14-15-16-20-25-27(23-5-2,24-6-3)26-21-18-17-19-22-26;1-3-2/h26H,4-25H2,1-3H3;1-2H/q+1;
InChIKeyMFZWPHKQCQGRJM-UHFFFAOYSA-N
MW430.74 g/mol
LogP8.61
Rot. Bonds18

About CID 159556097

CID 159556097 (PubChem CID 159556097) has the molecular formula C26H56NO3+ and a molecular weight of 430.74 g/mol.

Molecular Properties

Compound NameCID 159556097
PubChem CID159556097
Molecular FormulaC26H56NO3+
Molecular Weight430.74 g/mol
Exact Mass430.43
IUPAC Name—
SMILESCCCCCCCCCCCCCC[N+](CCC)(CCC)C1CCCCC1.OOO
InChIInChI=1S/C26H54N.H2O3/c1-4-7-8-9-10-11-12-13-14-15-16-20-25-27(23-5-2,24-6-3)26-21-18-17-19-22-26;1-3-2/h26H,4-25H2,1-3H3;1-2H/q+1;
InChIKeyMFZWPHKQCQGRJM-UHFFFAOYSA-N
XLogP8.61
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.74
LogP ≤ 58.61
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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(2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide
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cycloheptyloxymethyl-decyl-dimethylazanium
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Frequently Asked Questions

What is the IUPAC name of CID 159556097?
The IUPAC name of CID 159556097 (CID 159556097) is not available.
What is the SMILES notation for CID 159556097?
The canonical SMILES for CID 159556097 is CCCCCCCCCCCCCC[N+](CCC)(CCC)C1CCCCC1.OOO.
What is the InChIKey of CID 159556097?
The InChIKey is MFZWPHKQCQGRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N.H2O3/c1-4-7-8-9-10-11-12-13-14-15-16-20-25-27(23-5-2,24-6-3)26-21-18-17-19-22-26;1-3-2/h26H,4-25H2,1-3H3;1-2H/q+1;.
What are the key properties of CID 159556097?
CID 159556097 has a molecular weight of 430.74 g/mol, XLogP of 8.61, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159556097 is sourced from PubChem (CID 159556097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).