carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide

C25H50N2O4 — CID 20838693

IUPACcarboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O.[OH-]
InChIInChI=1S/C25H48N2O3.H2O/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;/h11-12H,4-10,13-23H2,1-3H3,(H-,26,28,29,30);1H2/b12-11-;
InChIKeyHDNSVTYGDBJKCX-AFEZEDKISA-N
MW442.69 g/mol
LogP5.51
Rot. Bonds21

About carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide

carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide (PubChem CID 20838693) has the molecular formula C25H50N2O4 and a molecular weight of 442.69 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide
PubChem CID20838693
Molecular FormulaC25H50N2O4
Molecular Weight442.69 g/mol
Exact Mass442.38
IUPAC Namecarboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O.[OH-]
InChIInChI=1S/C25H48N2O3.H2O/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;/h11-12H,4-10,13-23H2,1-3H3,(H-,26,28,29,30);1H2/b12-11-;
InChIKeyHDNSVTYGDBJKCX-AFEZEDKISA-N
XLogP5.51
TPSA96.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide?
The IUPAC name of carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide (CID 20838693) is carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide.
What is the SMILES notation for carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide?
The canonical SMILES for carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide is CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O.[OH-].
What is the InChIKey of carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide?
The InChIKey is HDNSVTYGDBJKCX-AFEZEDKISA-N. The full InChI is InChI=1S/C25H48N2O3.H2O/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;/h11-12H,4-10,13-23H2,1-3H3,(H-,26,28,29,30);1H2/b12-11-;.
What are the key properties of carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide?
carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide has a molecular weight of 442.69 g/mol, XLogP of 5.51, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide is sourced from PubChem (CID 20838693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).