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

C27H48ClNO2 — CID 11965147

IUPACbenzyl-(1-hexoxy-1-oxododecan-2-yl)-dimethylazanium chloride
SMILESCCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C27H48NO2.ClH/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25;/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3;1H/q+1;/p-1
InChIKeyRCCVYVRZVXAUIX-UHFFFAOYSA-M
MW454.14 g/mol
LogP4.29
Rot. Bonds18

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

benzyl-(1-hexoxy-1-oxododecan-2-yl)-dimethylazanium chloride (PubChem CID 11965147) has the molecular formula C27H48ClNO2 and a molecular weight of 454.14 g/mol. Its IUPAC name is benzyl-(1-hexoxy-1-oxododecan-2-yl)-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-(1-hexoxy-1-oxododecan-2-yl)-dimethylazanium chloride
PubChem CID11965147
Molecular FormulaC27H48ClNO2
Molecular Weight454.14 g/mol
Exact Mass453.34
IUPAC Namebenzyl-(1-hexoxy-1-oxododecan-2-yl)-dimethylazanium chloride
SMILESCCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C27H48NO2.ClH/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25;/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3;1H/q+1;/p-1
InChIKeyRCCVYVRZVXAUIX-UHFFFAOYSA-M
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.14
LogP ≤ 54.29
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-hexoxy-1-oxododecan-2-yl)-dimethylazanium chloride?
The IUPAC name of benzyl-(1-hexoxy-1-oxododecan-2-yl)-dimethylazanium chloride (CID 11965147) is benzyl-(1-hexoxy-1-oxododecan-2-yl)-dimethylazanium chloride.
What is the SMILES notation for benzyl-(1-hexoxy-1-oxododecan-2-yl)-dimethylazanium chloride?
The canonical SMILES for benzyl-(1-hexoxy-1-oxododecan-2-yl)-dimethylazanium chloride is CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(1-hexoxy-1-oxododecan-2-yl)-dimethylazanium chloride?
The InChIKey is RCCVYVRZVXAUIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H48NO2.ClH/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25;/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-(1-hexoxy-1-oxododecan-2-yl)-dimethylazanium chloride?
benzyl-(1-hexoxy-1-oxododecan-2-yl)-dimethylazanium chloride has a molecular weight of 454.14 g/mol, XLogP of 4.29, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(1-hexoxy-1-oxododecan-2-yl)-dimethylazanium chloride is sourced from PubChem (CID 11965147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).