benzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium chloride

C27H46ClNO2 — CID 51059971

IUPACbenzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium chloride
SMILESCCCCCCCCCCC(C(=O)OC1CCCCC1)[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C27H46NO2.ClH/c1-4-5-6-7-8-9-10-17-22-26(27(29)30-25-20-15-12-16-21-25)28(2,3)23-24-18-13-11-14-19-24;/h11,13-14,18-19,25-26H,4-10,12,15-17,20-23H2,1-3H3;1H/q+1;/p-1
InChIKeyKGWZUOLHDTVJNQ-UHFFFAOYSA-M
MW452.12 g/mol
LogP4.04
Rot. Bonds14

About benzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium chloride

benzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium chloride (PubChem CID 51059971) has the molecular formula C27H46ClNO2 and a molecular weight of 452.12 g/mol. Its IUPAC name is benzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium chloride
PubChem CID51059971
Molecular FormulaC27H46ClNO2
Molecular Weight452.12 g/mol
Exact Mass451.32
IUPAC Namebenzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium chloride
SMILESCCCCCCCCCCC(C(=O)OC1CCCCC1)[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C27H46NO2.ClH/c1-4-5-6-7-8-9-10-17-22-26(27(29)30-25-20-15-12-16-21-25)28(2,3)23-24-18-13-11-14-19-24;/h11,13-14,18-19,25-26H,4-10,12,15-17,20-23H2,1-3H3;1H/q+1;/p-1
InChIKeyKGWZUOLHDTVJNQ-UHFFFAOYSA-M
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.12
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of benzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium chloride?
The IUPAC name of benzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium chloride (CID 51059971) is benzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium chloride.
What is the SMILES notation for benzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium chloride?
The canonical SMILES for benzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium chloride is CCCCCCCCCCC(C(=O)OC1CCCCC1)[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium chloride?
The InChIKey is KGWZUOLHDTVJNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H46NO2.ClH/c1-4-5-6-7-8-9-10-17-22-26(27(29)30-25-20-15-12-16-21-25)28(2,3)23-24-18-13-11-14-19-24;/h11,13-14,18-19,25-26H,4-10,12,15-17,20-23H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium chloride?
benzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium chloride has a molecular weight of 452.12 g/mol, XLogP of 4.04, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium chloride is sourced from PubChem (CID 51059971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).