carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium

C25H47N2O3+ — CID 53340482

IUPACcarboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C25H46N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(28)26-21-19-22-27(2,3)23-25(29)30/h8-9,11-12H,4-7,10,13-23H2,1-3H3,(H-,26,28,29,30)/p+1/b9-8-,12-11-
InChIKeyLVSBNLWNNVOIGX-MURFETPASA-O
MW423.66 g/mol
LogP5.47
Rot. Bonds20

About carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium

carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium (PubChem CID 53340482) has the molecular formula C25H47N2O3+ and a molecular weight of 423.66 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium
PubChem CID53340482
Molecular FormulaC25H47N2O3+
Molecular Weight423.66 g/mol
Exact Mass423.36
IUPAC Namecarboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C25H46N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(28)26-21-19-22-27(2,3)23-25(29)30/h8-9,11-12H,4-7,10,13-23H2,1-3H3,(H-,26,28,29,30)/p+1/b9-8-,12-11-
InChIKeyLVSBNLWNNVOIGX-MURFETPASA-O
XLogP5.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.66
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium with MolForge

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Related Compounds

carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
CID 76962055
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
CID 172878498
2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
CID 173166398
4-[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]butanoic acid
CID 44634744
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102
3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 162027110
2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid
CID 5353808
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
(Z)-N-dodecyldocos-13-enamide
CID 87733981
N-tetradecyloctadec-9-enamide
CID 90860718

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium (CID 53340482) is carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium?
The InChIKey is LVSBNLWNNVOIGX-MURFETPASA-O. The full InChI is InChI=1S/C25H46N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(28)26-21-19-22-27(2,3)23-25(29)30/h8-9,11-12H,4-7,10,13-23H2,1-3H3,(H-,26,28,29,30)/p+1/b9-8-,12-11-.
What are the key properties of carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium?
carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium has a molecular weight of 423.66 g/mol, XLogP of 5.47, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium is sourced from PubChem (CID 53340482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).