CID 174258652

C21H48ClN2+ — CID 174258652

IUPAC—
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.NCl
InChIInChI=1S/C21H46N.ClH2N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-2/h5-21H2,1-4H3;2H2/q+1;
InChIKeyRERXJEZPLKSBSV-UHFFFAOYSA-N
MW364.08 g/mol
LogP7.05
Rot. Bonds17

About CID 174258652

CID 174258652 (PubChem CID 174258652) has the molecular formula C21H48ClN2+ and a molecular weight of 364.08 g/mol.

Molecular Properties

Compound NameCID 174258652
PubChem CID174258652
Molecular FormulaC21H48ClN2+
Molecular Weight364.08 g/mol
Exact Mass363.35
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.NCl
InChIInChI=1S/C21H46N.ClH2N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-2/h5-21H2,1-4H3;2H2/q+1;
InChIKeyRERXJEZPLKSBSV-UHFFFAOYSA-N
XLogP7.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.08
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(nonatetracontyl)azanium
CID 118223275
trimethyl(octyl)azanium;trihydrobromide
CID 173358284
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
trimethyl(pentacontyl)azanium bromide
CID 118223247
hexadecyl(trimethyl)azanium;trihydroiodide
CID 173462414
hexadecyl(trimethyl)azanium;propane
CID 174976794
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
hexadecyl(trimethyl)azanium;pentane
CID 88632399
dotetracontyl(trimethyl)azanium chloride
CID 141323567
hexatetracontyl(trimethyl)azanium chloride
CID 118223387

Frequently Asked Questions

What is the IUPAC name of CID 174258652?
The IUPAC name of CID 174258652 (CID 174258652) is not available.
What is the SMILES notation for CID 174258652?
The canonical SMILES for CID 174258652 is CCCCCCCCCCCCCCCCCC[N+](C)(C)C.NCl.
What is the InChIKey of CID 174258652?
The InChIKey is RERXJEZPLKSBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N.ClH2N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-2/h5-21H2,1-4H3;2H2/q+1;.
What are the key properties of CID 174258652?
CID 174258652 has a molecular weight of 364.08 g/mol, XLogP of 7.05, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174258652 is sourced from PubChem (CID 174258652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).