N,N-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]propan-1-amine oxide

C23H46N2O2 — CID 6436591

IUPACN,N-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]propan-1-amine oxide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)[O-]
InChIInChI=1S/C23H46N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2,3)27/h11-12H,4-10,13-22H2,1-3H3,(H,24,26)/b12-11-
InChIKeyKNWLLDGCKIABQH-QXMHVHEDSA-N
MW382.63 g/mol
LogP6.10
Rot. Bonds19

About N,N-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]propan-1-amine oxide

N,N-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]propan-1-amine oxide (PubChem CID 6436591) has the molecular formula C23H46N2O2 and a molecular weight of 382.63 g/mol. Its IUPAC name is N,N-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]propan-1-amine oxide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]propan-1-amine oxide
PubChem CID6436591
Molecular FormulaC23H46N2O2
Molecular Weight382.63 g/mol
Exact Mass382.36
IUPAC NameN,N-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]propan-1-amine oxide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)[O-]
InChIInChI=1S/C23H46N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2,3)27/h11-12H,4-10,13-22H2,1-3H3,(H,24,26)/b12-11-
InChIKeyKNWLLDGCKIABQH-QXMHVHEDSA-N
XLogP6.10
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 56.10
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]propan-1-amine oxide?
The IUPAC name of N,N-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]propan-1-amine oxide (CID 6436591) is N,N-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]propan-1-amine oxide.
What is the SMILES notation for N,N-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]propan-1-amine oxide?
The canonical SMILES for N,N-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]propan-1-amine oxide is CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)[O-].
What is the InChIKey of N,N-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]propan-1-amine oxide?
The InChIKey is KNWLLDGCKIABQH-QXMHVHEDSA-N. The full InChI is InChI=1S/C23H46N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2,3)27/h11-12H,4-10,13-22H2,1-3H3,(H,24,26)/b12-11-.
What are the key properties of N,N-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]propan-1-amine oxide?
N,N-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]propan-1-amine oxide has a molecular weight of 382.63 g/mol, XLogP of 6.10, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]propan-1-amine oxide is sourced from PubChem (CID 6436591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).