3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium

C22H45N2O3+ — CID 118134697

IUPAC3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium
SMILESCCCCCCCCC(C)CC(C(=O)O)C(C)C(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C22H44N2O3/c1-7-8-9-10-11-12-14-18(2)17-20(22(26)27)19(3)21(25)23-15-13-16-24(4,5)6/h18-20H,7-17H2,1-6H3,(H-,23,25,26,27)/p+1
InChIKeyHVNBFTMOOKZILH-UHFFFAOYSA-O
MW385.61 g/mol
LogP4.31
Rot. Bonds16

About 3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium

3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium (PubChem CID 118134697) has the molecular formula C22H45N2O3+ and a molecular weight of 385.61 g/mol. Its IUPAC name is 3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium
PubChem CID118134697
Molecular FormulaC22H45N2O3+
Molecular Weight385.61 g/mol
Exact Mass385.34
IUPAC Name3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium
SMILESCCCCCCCCC(C)CC(C(=O)O)C(C)C(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C22H44N2O3/c1-7-8-9-10-11-12-14-18(2)17-20(22(26)27)19(3)21(25)23-15-13-16-24(4,5)6/h18-20H,7-17H2,1-6H3,(H-,23,25,26,27)/p+1
InChIKeyHVNBFTMOOKZILH-UHFFFAOYSA-O
XLogP4.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.61
LogP ≤ 54.31
H-Bond Donors ≤ 52
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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Related Compounds

4-methyl-2-propan-2-yltetradecanoic acid
CID 23394746
trimethyl(15-methyltricosyl)azanium
CID 23293385
2,4-dimethyltetradecanoic acid
CID 5282697
(2R)-2-(2-methyloctyl)hexadecanoic acid
CID 174649727
2-hydroxy-4-methylundecanoic acid
CID 87684052
3-methyloctylcarbamic acid
CID 176952231
3-methyl-2-(2-methylbutyl)decanoic acid
CID 151509127
trimethyl-[3-[(4-methyl-2-propan-2-ylpentanoyl)amino]propyl]azanium
CID 87523396
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
2-methyl-3-octadecylbutanedioic acid
CID 21183584
2-butyl-4-methylundecanoic acid
CID 170848284
(2R,4R,6R,8R,10R)-2,4,6,8,10-pentamethyloctacosanoic acid
CID 52921748

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium?
The IUPAC name of 3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium (CID 118134697) is 3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium?
The canonical SMILES for 3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium is CCCCCCCCC(C)CC(C(=O)O)C(C)C(=O)NCCC[N+](C)(C)C.
What is the InChIKey of 3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium?
The InChIKey is HVNBFTMOOKZILH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H44N2O3/c1-7-8-9-10-11-12-14-18(2)17-20(22(26)27)19(3)21(25)23-15-13-16-24(4,5)6/h18-20H,7-17H2,1-6H3,(H-,23,25,26,27)/p+1.
What are the key properties of 3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium?
3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium has a molecular weight of 385.61 g/mol, XLogP of 4.31, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium is sourced from PubChem (CID 118134697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).