benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium

C27H46NO2+ — CID 98129648

IUPACbenzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium
SMILESCCCCCCCCCC[C@H](C(=O)OC1CCCCC1)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C27H46NO2/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/q+1/t26-/m1/s1
InChIKeyBUUOLRNUSJDNKU-AREMUKBSSA-N
MW416.67 g/mol
LogP7.04
Rot. Bonds14

About benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium

benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium (PubChem CID 98129648) has the molecular formula C27H46NO2+ and a molecular weight of 416.67 g/mol. Its IUPAC name is benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium
PubChem CID98129648
Molecular FormulaC27H46NO2+
Molecular Weight416.67 g/mol
Exact Mass416.35
IUPAC Namebenzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium
SMILESCCCCCCCCCC[C@H](C(=O)OC1CCCCC1)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C27H46NO2/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/q+1/t26-/m1/s1
InChIKeyBUUOLRNUSJDNKU-AREMUKBSSA-N
XLogP7.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 57.04
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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Related Compounds

(1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide
CID 51059954
dicyclohexyl 2-(4-phenylbutyl)propanedioate
CID 141391882
benzyl-dimethyl-octadecan-3-ylazanium
CID 130404888
benzyl-hexacosan-11-yl-dimethylazanium bromide
CID 175079917
benzyl-dimethyl-octacosan-11-ylazanium bromide
CID 175073920
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate
CID 70136951
cyclopentyl 2-triphenylen-1-ylhexanoate
CID 140985263
benzyl 2-decyldodecanoate
CID 129279401
2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate
CID 174739456

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium?
The IUPAC name of benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium (CID 98129648) is benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium.
What is the SMILES notation for benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium?
The canonical SMILES for benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium is CCCCCCCCCC[C@H](C(=O)OC1CCCCC1)[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium?
The InChIKey is BUUOLRNUSJDNKU-AREMUKBSSA-N. The full InChI is InChI=1S/C27H46NO2/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/q+1/t26-/m1/s1.
What are the key properties of benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium?
benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium has a molecular weight of 416.67 g/mol, XLogP of 7.04, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium is sourced from PubChem (CID 98129648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).