2,34-dimethylpentatriacontan-18-yl(oxido)azanium

C37H77NO — CID 139616202

IUPAC2,34-dimethylpentatriacontan-18-yl(oxido)azanium
SMILESCC(C)CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC(C)C)[NH2+][O-]
InChIInChI=1S/C37H77NO/c1-35(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37(38-39)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36(3)4/h35-37H,5-34,38H2,1-4H3
InChIKeyNXKHOHFBSOCRBL-UHFFFAOYSA-N
MW552.03 g/mol
LogP12.43
Rot. Bonds33

About 2,34-dimethylpentatriacontan-18-yl(oxido)azanium

2,34-dimethylpentatriacontan-18-yl(oxido)azanium (PubChem CID 139616202) has the molecular formula C37H77NO and a molecular weight of 552.03 g/mol. Its IUPAC name is 2,34-dimethylpentatriacontan-18-yl(oxido)azanium.

Molecular Properties

Compound Name2,34-dimethylpentatriacontan-18-yl(oxido)azanium
PubChem CID139616202
Molecular FormulaC37H77NO
Molecular Weight552.03 g/mol
Exact Mass551.60
IUPAC Name2,34-dimethylpentatriacontan-18-yl(oxido)azanium
SMILESCC(C)CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC(C)C)[NH2+][O-]
InChIInChI=1S/C37H77NO/c1-35(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37(38-39)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36(3)4/h35-37H,5-34,38H2,1-4H3
InChIKeyNXKHOHFBSOCRBL-UHFFFAOYSA-N
XLogP12.43
TPSA39.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.03
LogP ≤ 512.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
tris(2,7-dimethyloctane);ethane;methane
CID 159869544
22-methyltricosylphosphanium bromide
CID 87821946
2,34-dimethylpentatriacontan-18-amine
CID 141007495
2-methylpentaoctacontane
CID 90745672
2-methyldecane
CID 23415
2-methyltetratriacontane
CID 14275207
2-methyloctacosane
CID 519147
18-methylnonadec-9-enyl(oxido)azanium
CID 173000282
8-methyl-N-oxidononan-1-amine
CID 170430879
CID 164942891
CID 164942891

Frequently Asked Questions

What is the IUPAC name of 2,34-dimethylpentatriacontan-18-yl(oxido)azanium?
The IUPAC name of 2,34-dimethylpentatriacontan-18-yl(oxido)azanium (CID 139616202) is 2,34-dimethylpentatriacontan-18-yl(oxido)azanium.
What is the SMILES notation for 2,34-dimethylpentatriacontan-18-yl(oxido)azanium?
The canonical SMILES for 2,34-dimethylpentatriacontan-18-yl(oxido)azanium is CC(C)CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC(C)C)[NH2+][O-].
What is the InChIKey of 2,34-dimethylpentatriacontan-18-yl(oxido)azanium?
The InChIKey is NXKHOHFBSOCRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H77NO/c1-35(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37(38-39)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36(3)4/h35-37H,5-34,38H2,1-4H3.
What are the key properties of 2,34-dimethylpentatriacontan-18-yl(oxido)azanium?
2,34-dimethylpentatriacontan-18-yl(oxido)azanium has a molecular weight of 552.03 g/mol, XLogP of 12.43, 33 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,34-dimethylpentatriacontan-18-yl(oxido)azanium is sourced from PubChem (CID 139616202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).