2-methyloctanoyl-tri(octanoyl)azanium

C33H62NO4+ — CID 141182974

IUPAC2-methyloctanoyl-tri(octanoyl)azanium
SMILESCCCCCCCC(=O)[N+](C(=O)CCCCCCC)(C(=O)CCCCCCC)C(=O)C(C)CCCCCC
InChIInChI=1S/C33H62NO4/c1-6-10-14-18-22-26-30(35)34(31(36)27-23-19-15-11-7-2,32(37)28-24-20-16-12-8-3)33(38)29(5)25-21-17-13-9-4/h29H,6-28H2,1-5H3/q+1
InChIKeyKESOXESFCGCPMH-UHFFFAOYSA-N
MW536.86 g/mol
LogP9.60
Rot. Bonds24

About 2-methyloctanoyl-tri(octanoyl)azanium

2-methyloctanoyl-tri(octanoyl)azanium (PubChem CID 141182974) has the molecular formula C33H62NO4+ and a molecular weight of 536.86 g/mol. Its IUPAC name is 2-methyloctanoyl-tri(octanoyl)azanium.

Molecular Properties

Compound Name2-methyloctanoyl-tri(octanoyl)azanium
PubChem CID141182974
Molecular FormulaC33H62NO4+
Molecular Weight536.86 g/mol
Exact Mass536.47
IUPAC Name2-methyloctanoyl-tri(octanoyl)azanium
SMILESCCCCCCCC(=O)[N+](C(=O)CCCCCCC)(C(=O)CCCCCCC)C(=O)C(C)CCCCCC
InChIInChI=1S/C33H62NO4/c1-6-10-14-18-22-26-30(35)34(31(36)27-23-19-15-11-7-2,32(37)28-24-20-16-12-8-3)33(38)29(5)25-21-17-13-9-4/h29H,6-28H2,1-5H3/q+1
InChIKeyKESOXESFCGCPMH-UHFFFAOYSA-N
XLogP9.60
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.86
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-methyltridecan-2-one
CID 58341645
3-methyloctadecan-2-one
CID 89177698
3-methylundecan-2-one
CID 12634600
heptane;2-methylheptadecanoic acid
CID 175511035
2,4-dimethyldecan-3-one
CID 79298815
(2S)-2-methyloctadecanoyl chloride
CID 88703138
2-methyldecanoyl chloride
CID 19022279
2-methyloctanoic acid chloride
CID 86745562
di(dodecanoyl)-dimethylazanium
CID 46207720
(3R)-3-methyloctan-2-one
CID 158725350
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
35-methylhexatriacontan-18-one
CID 154265958

Frequently Asked Questions

What is the IUPAC name of 2-methyloctanoyl-tri(octanoyl)azanium?
The IUPAC name of 2-methyloctanoyl-tri(octanoyl)azanium (CID 141182974) is 2-methyloctanoyl-tri(octanoyl)azanium.
What is the SMILES notation for 2-methyloctanoyl-tri(octanoyl)azanium?
The canonical SMILES for 2-methyloctanoyl-tri(octanoyl)azanium is CCCCCCCC(=O)[N+](C(=O)CCCCCCC)(C(=O)CCCCCCC)C(=O)C(C)CCCCCC.
What is the InChIKey of 2-methyloctanoyl-tri(octanoyl)azanium?
The InChIKey is KESOXESFCGCPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62NO4/c1-6-10-14-18-22-26-30(35)34(31(36)27-23-19-15-11-7-2,32(37)28-24-20-16-12-8-3)33(38)29(5)25-21-17-13-9-4/h29H,6-28H2,1-5H3/q+1.
What are the key properties of 2-methyloctanoyl-tri(octanoyl)azanium?
2-methyloctanoyl-tri(octanoyl)azanium has a molecular weight of 536.86 g/mol, XLogP of 9.60, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctanoyl-tri(octanoyl)azanium is sourced from PubChem (CID 141182974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).