dimethyl-[(2-oxopyrrolidin-1-yl)methyl]-[14-(prop-2-enoylamino)tetradecyl]azanium

C24H46N3O2+ — CID 23053596

IUPACdimethyl-[(2-oxopyrrolidin-1-yl)methyl]-[14-(prop-2-enoylamino)tetradecyl]azanium
SMILESC=CC(=O)NCCCCCCCCCCCCCC[N+](C)(C)CN1CCCC1=O
InChIInChI=1S/C24H45N3O2/c1-4-23(28)25-19-15-13-11-9-7-5-6-8-10-12-14-16-21-27(2,3)22-26-20-17-18-24(26)29/h4H,1,5-22H2,2-3H3/p+1
InChIKeyYUCOAZABEJIQGP-UHFFFAOYSA-O
MW408.65 g/mol
LogP4.63
Rot. Bonds18

About dimethyl-[(2-oxopyrrolidin-1-yl)methyl]-[14-(prop-2-enoylamino)tetradecyl]azanium

dimethyl-[(2-oxopyrrolidin-1-yl)methyl]-[14-(prop-2-enoylamino)tetradecyl]azanium (PubChem CID 23053596) has the molecular formula C24H46N3O2+ and a molecular weight of 408.65 g/mol. Its IUPAC name is dimethyl-[(2-oxopyrrolidin-1-yl)methyl]-[14-(prop-2-enoylamino)tetradecyl]azanium.

Molecular Properties

Compound Namedimethyl-[(2-oxopyrrolidin-1-yl)methyl]-[14-(prop-2-enoylamino)tetradecyl]azanium
PubChem CID23053596
Molecular FormulaC24H46N3O2+
Molecular Weight408.65 g/mol
Exact Mass408.36
IUPAC Namedimethyl-[(2-oxopyrrolidin-1-yl)methyl]-[14-(prop-2-enoylamino)tetradecyl]azanium
SMILESC=CC(=O)NCCCCCCCCCCCCCC[N+](C)(C)CN1CCCC1=O
InChIInChI=1S/C24H45N3O2/c1-4-23(28)25-19-15-13-11-9-7-5-6-8-10-12-14-16-21-27(2,3)22-26-20-17-18-24(26)29/h4H,1,5-22H2,2-3H3/p+1
InChIKeyYUCOAZABEJIQGP-UHFFFAOYSA-O
XLogP4.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.65
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2-oxopyrrolidin-1-yl)methyl]-[14-(prop-2-enoylamino)tetradecyl]azanium?
The IUPAC name of dimethyl-[(2-oxopyrrolidin-1-yl)methyl]-[14-(prop-2-enoylamino)tetradecyl]azanium (CID 23053596) is dimethyl-[(2-oxopyrrolidin-1-yl)methyl]-[14-(prop-2-enoylamino)tetradecyl]azanium.
What is the SMILES notation for dimethyl-[(2-oxopyrrolidin-1-yl)methyl]-[14-(prop-2-enoylamino)tetradecyl]azanium?
The canonical SMILES for dimethyl-[(2-oxopyrrolidin-1-yl)methyl]-[14-(prop-2-enoylamino)tetradecyl]azanium is C=CC(=O)NCCCCCCCCCCCCCC[N+](C)(C)CN1CCCC1=O.
What is the InChIKey of dimethyl-[(2-oxopyrrolidin-1-yl)methyl]-[14-(prop-2-enoylamino)tetradecyl]azanium?
The InChIKey is YUCOAZABEJIQGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H45N3O2/c1-4-23(28)25-19-15-13-11-9-7-5-6-8-10-12-14-16-21-27(2,3)22-26-20-17-18-24(26)29/h4H,1,5-22H2,2-3H3/p+1.
What are the key properties of dimethyl-[(2-oxopyrrolidin-1-yl)methyl]-[14-(prop-2-enoylamino)tetradecyl]azanium?
dimethyl-[(2-oxopyrrolidin-1-yl)methyl]-[14-(prop-2-enoylamino)tetradecyl]azanium has a molecular weight of 408.65 g/mol, XLogP of 4.63, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(2-oxopyrrolidin-1-yl)methyl]-[14-(prop-2-enoylamino)tetradecyl]azanium is sourced from PubChem (CID 23053596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).