2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium

C28H54NO4+ — CID 87795145

IUPAC2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCCC[N+](C)(C)C(C)(CCCC(=O)O)C(=O)O
InChIInChI=1S/C28H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(3,4)28(2,27(32)33)24-22-23-26(30)31/h12-13H,5-11,14-25H2,1-4H3,(H-,30,31,32,33)/p+1/b13-12-
InChIKeyLZVUEKRMULGXTE-SEYXRHQNSA-O
MW468.74 g/mol
LogP7.59
Rot. Bonds23

About 2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium

2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium (PubChem CID 87795145) has the molecular formula C28H54NO4+ and a molecular weight of 468.74 g/mol. Its IUPAC name is 2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium.

Molecular Properties

Compound Name2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium
PubChem CID87795145
Molecular FormulaC28H54NO4+
Molecular Weight468.74 g/mol
Exact Mass468.40
IUPAC Name2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCCC[N+](C)(C)C(C)(CCCC(=O)O)C(=O)O
InChIInChI=1S/C28H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(3,4)28(2,27(32)33)24-22-23-26(30)31/h12-13H,5-11,14-25H2,1-4H3,(H-,30,31,32,33)/p+1/b13-12-
InChIKeyLZVUEKRMULGXTE-SEYXRHQNSA-O
XLogP7.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.74
LogP ≤ 57.59
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'}

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Related Compounds

hexadec-9-enoic acid;λ2-stannane
CID 173268031
2-carboxytetradecan-2-yl-ethyl-dimethylazanium
CID 22564543
calcium;octadec-9-enoic acid;oxygen(2-)
CID 160947643
calcium;hexadec-9-enoic acid;hydride
CID 173150925
calcium;(Z)-hexadec-9-enoic acid;hydride
CID 174048732
icos-8-enoic acid
CID 53436342
(E)-docos-13-enoic acid
CID 87103770
octacos-17-enoic acid
CID 169276993
icos-14-enoic acid
CID 53394634
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046

Frequently Asked Questions

What is the IUPAC name of 2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium?
The IUPAC name of 2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium (CID 87795145) is 2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium.
What is the SMILES notation for 2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium?
The canonical SMILES for 2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium is CCCCCCCC/C=C\CCCCCCCCC[N+](C)(C)C(C)(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium?
The InChIKey is LZVUEKRMULGXTE-SEYXRHQNSA-O. The full InChI is InChI=1S/C28H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(3,4)28(2,27(32)33)24-22-23-26(30)31/h12-13H,5-11,14-25H2,1-4H3,(H-,30,31,32,33)/p+1/b13-12-.
What are the key properties of 2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium?
2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium has a molecular weight of 468.74 g/mol, XLogP of 7.59, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium is sourced from PubChem (CID 87795145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).