3-carboxypentan-3-yl-dimethyl-nonadecylazanium

C27H56NO2+ — CID 23028156

IUPAC3-carboxypentan-3-yl-dimethyl-nonadecylazanium
SMILESCCCCCCCCCCCCCCCCCCC[N+](C)(C)C(CC)(CC)C(=O)O
InChIInChI=1S/C27H55NO2/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(4,5)27(7-2,8-3)26(29)30/h6-25H2,1-5H3/p+1
InChIKeyBHXIJCQXQBHDHQ-UHFFFAOYSA-O
MW426.75 g/mol
LogP8.36
Rot. Bonds22

About 3-carboxypentan-3-yl-dimethyl-nonadecylazanium

3-carboxypentan-3-yl-dimethyl-nonadecylazanium (PubChem CID 23028156) has the molecular formula C27H56NO2+ and a molecular weight of 426.75 g/mol. Its IUPAC name is 3-carboxypentan-3-yl-dimethyl-nonadecylazanium.

Molecular Properties

Compound Name3-carboxypentan-3-yl-dimethyl-nonadecylazanium
PubChem CID23028156
Molecular FormulaC27H56NO2+
Molecular Weight426.75 g/mol
Exact Mass426.43
IUPAC Name3-carboxypentan-3-yl-dimethyl-nonadecylazanium
SMILESCCCCCCCCCCCCCCCCCCC[N+](C)(C)C(CC)(CC)C(=O)O
InChIInChI=1S/C27H55NO2/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(4,5)27(7-2,8-3)26(29)30/h6-25H2,1-5H3/p+1
InChIKeyBHXIJCQXQBHDHQ-UHFFFAOYSA-O
XLogP8.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.75
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-carboxypentan-3-yl-dimethyl-nonadecylazanium?
The IUPAC name of 3-carboxypentan-3-yl-dimethyl-nonadecylazanium (CID 23028156) is 3-carboxypentan-3-yl-dimethyl-nonadecylazanium.
What is the SMILES notation for 3-carboxypentan-3-yl-dimethyl-nonadecylazanium?
The canonical SMILES for 3-carboxypentan-3-yl-dimethyl-nonadecylazanium is CCCCCCCCCCCCCCCCCCC[N+](C)(C)C(CC)(CC)C(=O)O.
What is the InChIKey of 3-carboxypentan-3-yl-dimethyl-nonadecylazanium?
The InChIKey is BHXIJCQXQBHDHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H55NO2/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(4,5)27(7-2,8-3)26(29)30/h6-25H2,1-5H3/p+1.
What are the key properties of 3-carboxypentan-3-yl-dimethyl-nonadecylazanium?
3-carboxypentan-3-yl-dimethyl-nonadecylazanium has a molecular weight of 426.75 g/mol, XLogP of 8.36, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypentan-3-yl-dimethyl-nonadecylazanium is sourced from PubChem (CID 23028156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).