(2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide

C23H48BrNO — CID 70636553

IUPAC(2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide
SMILESCCCCCCCCCCCCCCC[N+](C)(C)C1CCCCC1O.[Br-]
InChIInChI=1S/C23H48NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24(2,3)22-19-16-17-20-23(22)25;/h22-23,25H,4-21H2,1-3H3;1H/q+1;/p-1
InChIKeyXCIJVPYOYOQYDZ-UHFFFAOYSA-M
MW434.55 g/mol
LogP3.46
Rot. Bonds15

About (2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide

(2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide (PubChem CID 70636553) has the molecular formula C23H48BrNO and a molecular weight of 434.55 g/mol. Its IUPAC name is (2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide.

Molecular Properties

Compound Name(2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide
PubChem CID70636553
Molecular FormulaC23H48BrNO
Molecular Weight434.55 g/mol
Exact Mass433.29
IUPAC Name(2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide
SMILESCCCCCCCCCCCCCCC[N+](C)(C)C1CCCCC1O.[Br-]
InChIInChI=1S/C23H48NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24(2,3)22-19-16-17-20-23(22)25;/h22-23,25H,4-21H2,1-3H3;1H/q+1;/p-1
InChIKeyXCIJVPYOYOQYDZ-UHFFFAOYSA-M
XLogP3.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 158406819
CID 158406819
cyclododecyl-dimethyl-nonylazanium
CID 175529320
N-heptadecyl-N-methylcyclohexanamine oxide
CID 122613241
cycloundecyl-dimethyl-nonylazanium;phosphoric acid
CID 175529024
CID 159556097
CID 159556097
3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium
CID 141239686
CID 157399128
CID 157399128
hexadecyl(trimethyl)azanium;methanol;bromide
CID 160928079
2-(dihexylamino)cyclohexan-1-ol
CID 139882524
2-(nonylamino)cyclohexan-1-ol
CID 62360571
2-heptoxycyclohexan-1-ol
CID 18953012
trans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol
CID 121392157

Frequently Asked Questions

What is the IUPAC name of (2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide?
The IUPAC name of (2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide (CID 70636553) is (2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide.
What is the SMILES notation for (2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide?
The canonical SMILES for (2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide is CCCCCCCCCCCCCCC[N+](C)(C)C1CCCCC1O.[Br-].
What is the InChIKey of (2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide?
The InChIKey is XCIJVPYOYOQYDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H48NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24(2,3)22-19-16-17-20-23(22)25;/h22-23,25H,4-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide?
(2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide has a molecular weight of 434.55 g/mol, XLogP of 3.46, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide is sourced from PubChem (CID 70636553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).