2,3-dioxoicosyl-dimethyl-prop-2-enylazanium chloride

C25H48ClNO2 — CID 174396189

IUPAC2,3-dioxoicosyl-dimethyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)CC(=O)C(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C25H48NO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25(28)23-26(3,4)22-6-2;/h6H,2,5,7-23H2,1,3-4H3;1H/q+1;/p-1
InChIKeyUXSZDPRQMZSSDH-UHFFFAOYSA-M
MW430.12 g/mol
LogP3.65
Rot. Bonds21

About 2,3-dioxoicosyl-dimethyl-prop-2-enylazanium chloride

2,3-dioxoicosyl-dimethyl-prop-2-enylazanium chloride (PubChem CID 174396189) has the molecular formula C25H48ClNO2 and a molecular weight of 430.12 g/mol. Its IUPAC name is 2,3-dioxoicosyl-dimethyl-prop-2-enylazanium chloride.

Molecular Properties

Compound Name2,3-dioxoicosyl-dimethyl-prop-2-enylazanium chloride
PubChem CID174396189
Molecular FormulaC25H48ClNO2
Molecular Weight430.12 g/mol
Exact Mass429.34
IUPAC Name2,3-dioxoicosyl-dimethyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)CC(=O)C(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C25H48NO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25(28)23-26(3,4)22-6-2;/h6H,2,5,7-23H2,1,3-4H3;1H/q+1;/p-1
InChIKeyUXSZDPRQMZSSDH-UHFFFAOYSA-M
XLogP3.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.12
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Dodecylcarbonylmethyldimethyl(4-penten-2-ynyl)ammonium chloride
CID 129761546
1,8-Bis[bis(prop-2-enyl)amino]octane-3,6-dione
CID 87416520
3-[Bis(prop-2-enyl)amino]octan-2-one
CID 87692142
1,11-Bis[bis(prop-2-enyl)amino]undecan-6-one
CID 88091414
1-[Bis(prop-2-enyl)amino]octan-3-one
CID 89786527
1-[3-Oxodocosyl(prop-2-enyl)amino]docosan-3-one
CID 165017484
1-[Bis(prop-2-enyl)amino]docosan-3-one
CID 165051041
Dimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride
CID 174396191
Ethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride
CID 174486117
Ethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride
CID 174653204
Dimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium
CID 174690593
Dotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride
CID 175250039

Frequently Asked Questions

What is the IUPAC name of 2,3-dioxoicosyl-dimethyl-prop-2-enylazanium chloride?
The IUPAC name of 2,3-dioxoicosyl-dimethyl-prop-2-enylazanium chloride (CID 174396189) is 2,3-dioxoicosyl-dimethyl-prop-2-enylazanium chloride.
What is the SMILES notation for 2,3-dioxoicosyl-dimethyl-prop-2-enylazanium chloride?
The canonical SMILES for 2,3-dioxoicosyl-dimethyl-prop-2-enylazanium chloride is C=CC[N+](C)(C)CC(=O)C(=O)CCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of 2,3-dioxoicosyl-dimethyl-prop-2-enylazanium chloride?
The InChIKey is UXSZDPRQMZSSDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H48NO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25(28)23-26(3,4)22-6-2;/h6H,2,5,7-23H2,1,3-4H3;1H/q+1;/p-1.
What are the key properties of 2,3-dioxoicosyl-dimethyl-prop-2-enylazanium chloride?
2,3-dioxoicosyl-dimethyl-prop-2-enylazanium chloride has a molecular weight of 430.12 g/mol, XLogP of 3.65, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxoicosyl-dimethyl-prop-2-enylazanium chloride is sourced from PubChem (CID 174396189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).