[2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium

C25H46NO5+ — CID 90807063

IUPAC[2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)C1(C(=O)O)C(=O)CCCCCCCCCCCCCCCCC1=O
InChIInChI=1S/C25H45NO5/c1-26(2,3)20-23(29)25(24(30)31)21(27)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-22(25)28/h23,29H,4-20H2,1-3H3/p+1
InChIKeyQQRVHISGGFJGHO-UHFFFAOYSA-O
MW440.65 g/mol
LogP4.52
Rot. Bonds4

About [2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium

[2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium (PubChem CID 90807063) has the molecular formula C25H46NO5+ and a molecular weight of 440.65 g/mol. Its IUPAC name is [2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium
PubChem CID90807063
Molecular FormulaC25H46NO5+
Molecular Weight440.65 g/mol
Exact Mass440.34
IUPAC Name[2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)C1(C(=O)O)C(=O)CCCCCCCCCCCCCCCCC1=O
InChIInChI=1S/C25H45NO5/c1-26(2,3)20-23(29)25(24(30)31)21(27)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-22(25)28/h23,29H,4-20H2,1-3H3/p+1
InChIKeyQQRVHISGGFJGHO-UHFFFAOYSA-O
XLogP4.52
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.65
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-oxocycloheptane-1-carboxylic acid
CID 19704452
2,2-dimethylcyclohexan-1-one;propanoic acid
CID 70117547
2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one
CID 12857443
(2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid
CID 100985136
2-(hydroxymethyl)-2-methylcycloheptan-1-one
CID 11240623
1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone
CID 169084927
2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid
CID 24879605
(2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one
CID 13129590
2-nitro-2-(3-oxobutyl)cycloheptan-1-one
CID 11436099
cyclohexene-1,2-dicarboxylic acid
CID 6958
3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid
CID 54536642
1-fluoro-2-oxocyclohexane-1-carboxylic acid
CID 19783079

Frequently Asked Questions

What is the IUPAC name of [2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium?
The IUPAC name of [2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium (CID 90807063) is [2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium.
What is the SMILES notation for [2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium?
The canonical SMILES for [2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium is C[N+](C)(C)CC(O)C1(C(=O)O)C(=O)CCCCCCCCCCCCCCCCC1=O.
What is the InChIKey of [2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium?
The InChIKey is QQRVHISGGFJGHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H45NO5/c1-26(2,3)20-23(29)25(24(30)31)21(27)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-22(25)28/h23,29H,4-20H2,1-3H3/p+1.
What are the key properties of [2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium?
[2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium has a molecular weight of 440.65 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium is sourced from PubChem (CID 90807063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).