6,6-dimethoxyheptyl-dimethyl-octadecylazanium

C29H62NO2+ — CID 54467636

IUPAC6,6-dimethoxyheptyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC(C)(OC)OC
InChIInChI=1S/C29H62NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30(3,4)28-25-22-23-26-29(2,31-5)32-6/h7-28H2,1-6H3/q+1
InChIKeyXGBFVWWJXPBTEZ-UHFFFAOYSA-N
MW456.82 g/mol
LogP8.89
Rot. Bonds25

About 6,6-dimethoxyheptyl-dimethyl-octadecylazanium

6,6-dimethoxyheptyl-dimethyl-octadecylazanium (PubChem CID 54467636) has the molecular formula C29H62NO2+ and a molecular weight of 456.82 g/mol. Its IUPAC name is 6,6-dimethoxyheptyl-dimethyl-octadecylazanium.

Molecular Properties

Compound Name6,6-dimethoxyheptyl-dimethyl-octadecylazanium
PubChem CID54467636
Molecular FormulaC29H62NO2+
Molecular Weight456.82 g/mol
Exact Mass456.48
IUPAC Name6,6-dimethoxyheptyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC(C)(OC)OC
InChIInChI=1S/C29H62NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30(3,4)28-25-22-23-26-29(2,31-5)32-6/h7-28H2,1-6H3/q+1
InChIKeyXGBFVWWJXPBTEZ-UHFFFAOYSA-N
XLogP8.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.82
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride
CID 172836062
dodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride
CID 159306426
heptyl-dimethyl-undecylazanium
CID 122480849
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969
dodecyl-dimethyl-undecylazanium
CID 21491028
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethoxyheptyl-dimethyl-octadecylazanium?
The IUPAC name of 6,6-dimethoxyheptyl-dimethyl-octadecylazanium (CID 54467636) is 6,6-dimethoxyheptyl-dimethyl-octadecylazanium.
What is the SMILES notation for 6,6-dimethoxyheptyl-dimethyl-octadecylazanium?
The canonical SMILES for 6,6-dimethoxyheptyl-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC(C)(OC)OC.
What is the InChIKey of 6,6-dimethoxyheptyl-dimethyl-octadecylazanium?
The InChIKey is XGBFVWWJXPBTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30(3,4)28-25-22-23-26-29(2,31-5)32-6/h7-28H2,1-6H3/q+1.
What are the key properties of 6,6-dimethoxyheptyl-dimethyl-octadecylazanium?
6,6-dimethoxyheptyl-dimethyl-octadecylazanium has a molecular weight of 456.82 g/mol, XLogP of 8.89, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethoxyheptyl-dimethyl-octadecylazanium is sourced from PubChem (CID 54467636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).