2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine

C56H115NO2 — CID 173165058

IUPAC2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCC(C)C(=O)O.CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H77N.C19H38O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)21/h4-37H2,1-3H3;18H,3-17H2,1-2H3,(H,20,21)
InChIKeyOYMJUGBEIPXQRQ-UHFFFAOYSA-N
MW834.54 g/mol
LogP20.02
Rot. Bonds50

About 2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine

2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine (PubChem CID 173165058) has the molecular formula C56H115NO2 and a molecular weight of 834.54 g/mol. Its IUPAC name is 2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine.

Molecular Properties

Compound Name2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine
PubChem CID173165058
Molecular FormulaC56H115NO2
Molecular Weight834.54 g/mol
Exact Mass833.89
IUPAC Name2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCC(C)C(=O)O.CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H77N.C19H38O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)21/h4-37H2,1-3H3;18H,3-17H2,1-2H3,(H,20,21)
InChIKeyOYMJUGBEIPXQRQ-UHFFFAOYSA-N
XLogP20.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.54
LogP ≤ 520.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptane;2-methylheptadecanoic acid
CID 175511035
2-methyloctanoic acid chloride
CID 86745562
2-decyl-16-[decyl(methyl)amino]hexadecanoic acid
CID 87389190
methanol;2-methylheptanoic acid
CID 174821979
2,11-dimethylhexadecanoic acid
CID 22251936
2,9,10-trimethyloctadecanoic acid
CID 14298664
9-(hydroxymethyl)-2-methyloctadecanoic acid
CID 54108308
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
3-(dimethylamino)-4-methylpentane-2,3-diol;2-methylpentadecanoic acid
CID 87595066
2,5-dimethylhexadecanoic acid
CID 22251811
3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol
CID 170620165
(8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid
CID 87447749

Frequently Asked Questions

What is the IUPAC name of 2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine?
The IUPAC name of 2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine (CID 173165058) is 2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine.
What is the SMILES notation for 2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine?
The canonical SMILES for 2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine is CCCCCCCCCCCCCCCCC(C)C(=O)O.CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine?
The InChIKey is OYMJUGBEIPXQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H77N.C19H38O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)21/h4-37H2,1-3H3;18H,3-17H2,1-2H3,(H,20,21).
What are the key properties of 2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine?
2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine has a molecular weight of 834.54 g/mol, XLogP of 20.02, 50 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine is sourced from PubChem (CID 173165058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).