dimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium

C23H47N2O+ — CID 87094383

IUPACdimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[N+](C)(C)CCC
InChIInChI=1S/C23H46N2O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)24-25(3,4)22-6-2/h13-14H,5-12,15-22H2,1-4H3/p+1/b14-13-
InChIKeyKZODVWDXVVOXLT-YPKPFQOOSA-O
MW367.64 g/mol
LogP6.54
Rot. Bonds18

About dimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium

dimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium (PubChem CID 87094383) has the molecular formula C23H47N2O+ and a molecular weight of 367.64 g/mol. Its IUPAC name is dimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium.

Molecular Properties

Compound Namedimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium
PubChem CID87094383
Molecular FormulaC23H47N2O+
Molecular Weight367.64 g/mol
Exact Mass367.37
IUPAC Namedimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[N+](C)(C)CCC
InChIInChI=1S/C23H46N2O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)24-25(3,4)22-6-2/h13-14H,5-12,15-22H2,1-4H3/p+1/b14-13-
InChIKeyKZODVWDXVVOXLT-YPKPFQOOSA-O
XLogP6.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.64
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

[[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate
CID 87930887
(dodecanoylamino)-dimethyl-propylazanium chloride
CID 175462059
2-hydroxyethyl-dimethyl-(octanoylamino)azanium
CID 15496013
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
2-[[(Z)-octadec-9-enoyl]amino]acetic acid
CID 6436908
2-[[(Z)-octadec-11-enoyl]amino]acetic acid
CID 135240006
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
(Z)-N-chlorooctadec-9-enamide
CID 174372147
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
(E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide
CID 10121222
(E)-octadec-9-enehydrazide
CID 6281873
(Z)-hexadec-9-en-8-one
CID 134907163

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium?
The IUPAC name of dimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium (CID 87094383) is dimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium.
What is the SMILES notation for dimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium?
The canonical SMILES for dimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium is CCCCCCCC/C=C\CCCCCCCC(=O)N[N+](C)(C)CCC.
What is the InChIKey of dimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium?
The InChIKey is KZODVWDXVVOXLT-YPKPFQOOSA-O. The full InChI is InChI=1S/C23H46N2O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)24-25(3,4)22-6-2/h13-14H,5-12,15-22H2,1-4H3/p+1/b14-13-.
What are the key properties of dimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium?
dimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium has a molecular weight of 367.64 g/mol, XLogP of 6.54, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium is sourced from PubChem (CID 87094383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).