carboxymethyl-(2-ethylhexyl)-methyl-[(Z)-octadec-9-enoyl]azanium

C29H56NO3+ — CID 90229802

IUPACcarboxymethyl-(2-ethylhexyl)-methyl-[(Z)-octadec-9-enoyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[N+](C)(CC(=O)O)CC(CC)CCCC
InChIInChI=1S/C29H55NO3/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28(31)30(4,26-29(32)33)25-27(7-3)23-9-6-2/h15-16,27H,5-14,17-26H2,1-4H3/p+1/b16-15-
InChIKeyDKZQSASHQHKXOC-NXVVXOECSA-O
MW466.77 g/mol
LogP8.30
Rot. Bonds23

About carboxymethyl-(2-ethylhexyl)-methyl-[(Z)-octadec-9-enoyl]azanium

carboxymethyl-(2-ethylhexyl)-methyl-[(Z)-octadec-9-enoyl]azanium (PubChem CID 90229802) has the molecular formula C29H56NO3+ and a molecular weight of 466.77 g/mol. Its IUPAC name is carboxymethyl-(2-ethylhexyl)-methyl-[(Z)-octadec-9-enoyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-(2-ethylhexyl)-methyl-[(Z)-octadec-9-enoyl]azanium
PubChem CID90229802
Molecular FormulaC29H56NO3+
Molecular Weight466.77 g/mol
Exact Mass466.43
IUPAC Namecarboxymethyl-(2-ethylhexyl)-methyl-[(Z)-octadec-9-enoyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[N+](C)(CC(=O)O)CC(CC)CCCC
InChIInChI=1S/C29H55NO3/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28(31)30(4,26-29(32)33)25-27(7-3)23-9-6-2/h15-16,27H,5-14,17-26H2,1-4H3/p+1/b16-15-
InChIKeyDKZQSASHQHKXOC-NXVVXOECSA-O
XLogP8.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.77
LogP ≤ 58.30
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-(2-ethylhexyl)-methyl-[(Z)-octadec-9-enoyl]azanium?
The IUPAC name of carboxymethyl-(2-ethylhexyl)-methyl-[(Z)-octadec-9-enoyl]azanium (CID 90229802) is carboxymethyl-(2-ethylhexyl)-methyl-[(Z)-octadec-9-enoyl]azanium.
What is the SMILES notation for carboxymethyl-(2-ethylhexyl)-methyl-[(Z)-octadec-9-enoyl]azanium?
The canonical SMILES for carboxymethyl-(2-ethylhexyl)-methyl-[(Z)-octadec-9-enoyl]azanium is CCCCCCCC/C=C\CCCCCCCC(=O)[N+](C)(CC(=O)O)CC(CC)CCCC.
What is the InChIKey of carboxymethyl-(2-ethylhexyl)-methyl-[(Z)-octadec-9-enoyl]azanium?
The InChIKey is DKZQSASHQHKXOC-NXVVXOECSA-O. The full InChI is InChI=1S/C29H55NO3/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28(31)30(4,26-29(32)33)25-27(7-3)23-9-6-2/h15-16,27H,5-14,17-26H2,1-4H3/p+1/b16-15-.
What are the key properties of carboxymethyl-(2-ethylhexyl)-methyl-[(Z)-octadec-9-enoyl]azanium?
carboxymethyl-(2-ethylhexyl)-methyl-[(Z)-octadec-9-enoyl]azanium has a molecular weight of 466.77 g/mol, XLogP of 8.30, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-(2-ethylhexyl)-methyl-[(Z)-octadec-9-enoyl]azanium is sourced from PubChem (CID 90229802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).