dimethyl-[3-(methylamino)-3-oxopropyl]-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium chloride

C15H30ClN3O2 — CID 134926936

IUPACdimethyl-[3-(methylamino)-3-oxopropyl]-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium chloride
SMILESC=C(C)C(=O)NC(C)(C)CC[N+](C)(C)CCC(=O)NC.[Cl-]
InChIInChI=1S/C15H29N3O2.ClH/c1-12(2)14(20)17-15(3,4)9-11-18(6,7)10-8-13(19)16-5;/h1,8-11H2,2-7H3,(H-,16,17,19,20);1H
InChIKeyBNOFBIDKCCGHRV-UHFFFAOYSA-N
MW319.88 g/mol
LogP-1.94
Rot. Bonds8

About dimethyl-[3-(methylamino)-3-oxopropyl]-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium chloride

dimethyl-[3-(methylamino)-3-oxopropyl]-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium chloride (PubChem CID 134926936) has the molecular formula C15H30ClN3O2 and a molecular weight of 319.88 g/mol. Its IUPAC name is dimethyl-[3-(methylamino)-3-oxopropyl]-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[3-(methylamino)-3-oxopropyl]-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium chloride
PubChem CID134926936
Molecular FormulaC15H30ClN3O2
Molecular Weight319.88 g/mol
Exact Mass319.20
IUPAC Namedimethyl-[3-(methylamino)-3-oxopropyl]-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium chloride
SMILESC=C(C)C(=O)NC(C)(C)CC[N+](C)(C)CCC(=O)NC.[Cl-]
InChIInChI=1S/C15H29N3O2.ClH/c1-12(2)14(20)17-15(3,4)9-11-18(6,7)10-8-13(19)16-5;/h1,8-11H2,2-7H3,(H-,16,17,19,20);1H
InChIKeyBNOFBIDKCCGHRV-UHFFFAOYSA-N
XLogP-1.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.88
LogP ≤ 5-1.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[3-(methylamino)-3-oxopropyl]-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium chloride?
The IUPAC name of dimethyl-[3-(methylamino)-3-oxopropyl]-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium chloride (CID 134926936) is dimethyl-[3-(methylamino)-3-oxopropyl]-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium chloride.
What is the SMILES notation for dimethyl-[3-(methylamino)-3-oxopropyl]-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium chloride?
The canonical SMILES for dimethyl-[3-(methylamino)-3-oxopropyl]-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium chloride is C=C(C)C(=O)NC(C)(C)CC[N+](C)(C)CCC(=O)NC.[Cl-].
What is the InChIKey of dimethyl-[3-(methylamino)-3-oxopropyl]-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium chloride?
The InChIKey is BNOFBIDKCCGHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2.ClH/c1-12(2)14(20)17-15(3,4)9-11-18(6,7)10-8-13(19)16-5;/h1,8-11H2,2-7H3,(H-,16,17,19,20);1H.
What are the key properties of dimethyl-[3-(methylamino)-3-oxopropyl]-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium chloride?
dimethyl-[3-(methylamino)-3-oxopropyl]-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium chloride has a molecular weight of 319.88 g/mol, XLogP of -1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(methylamino)-3-oxopropyl]-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium chloride is sourced from PubChem (CID 134926936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).