carboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium

C18H35N2O4+ — CID 54332313

IUPACcarboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium
SMILESCCCCCCCCCCCC(=O)[N+](C)(CC(=O)O)C(=O)CNC
InChIInChI=1S/C18H34N2O4/c1-4-5-6-7-8-9-10-11-12-13-16(21)20(3,15-18(23)24)17(22)14-19-2/h19H,4-15H2,1-3H3/p+1
InChIKeyHDTUWKBRBDMYBL-UHFFFAOYSA-O
MW343.49 g/mol
LogP2.71
Rot. Bonds14

About carboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium

carboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium (PubChem CID 54332313) has the molecular formula C18H35N2O4+ and a molecular weight of 343.49 g/mol. Its IUPAC name is carboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium
PubChem CID54332313
Molecular FormulaC18H35N2O4+
Molecular Weight343.49 g/mol
Exact Mass343.26
IUPAC Namecarboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium
SMILESCCCCCCCCCCCC(=O)[N+](C)(CC(=O)O)C(=O)CNC
InChIInChI=1S/C18H34N2O4/c1-4-5-6-7-8-9-10-11-12-13-16(21)20(3,15-18(23)24)17(22)14-19-2/h19H,4-15H2,1-3H3/p+1
InChIKeyHDTUWKBRBDMYBL-UHFFFAOYSA-O
XLogP2.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
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

ethyl-di(hexadecanoyl)-methylazanium;sulfuric acid
CID 175238516
carboxymethyl(trimethyl)azanium;hexadecanoate
CID 127262286
docosanoic acid;N-methylmethanamine
CID 87854967
di(dodecanoyl)-dimethylazanium
CID 46207720
sodium;dodecane;2-(methylamino)acetic acid
CID 174330341
CID 57488644
CID 57488644
CID 87086172
CID 87086172
CID 131879320
CID 131879320
CID 87085916
CID 87085916
CID 87085873
CID 87085873
CID 131879408
CID 131879408
CID 87384567
CID 87384567

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium?
The IUPAC name of carboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium (CID 54332313) is carboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium.
What is the SMILES notation for carboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium?
The canonical SMILES for carboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium is CCCCCCCCCCCC(=O)[N+](C)(CC(=O)O)C(=O)CNC.
What is the InChIKey of carboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium?
The InChIKey is HDTUWKBRBDMYBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H34N2O4/c1-4-5-6-7-8-9-10-11-12-13-16(21)20(3,15-18(23)24)17(22)14-19-2/h19H,4-15H2,1-3H3/p+1.
What are the key properties of carboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium?
carboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium has a molecular weight of 343.49 g/mol, XLogP of 2.71, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium is sourced from PubChem (CID 54332313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).