dimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium chloride

C10H21ClN2O — CID 88686094

IUPACdimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium chloride
SMILESCC=C(C)C(=O)[N+](C)(C)NCCC.[Cl-]
InChIInChI=1S/C10H21N2O.ClH/c1-6-8-11-12(4,5)10(13)9(3)7-2;/h7,11H,6,8H2,1-5H3;1H/q+1;/p-1
InChIKeySYEMFYZVSOVAQZ-UHFFFAOYSA-M
MW220.74 g/mol
LogP-1.53
Rot. Bonds4

About dimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium chloride

dimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium chloride (PubChem CID 88686094) has the molecular formula C10H21ClN2O and a molecular weight of 220.74 g/mol. Its IUPAC name is dimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium chloride.

Molecular Properties

Compound Namedimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium chloride
PubChem CID88686094
Molecular FormulaC10H21ClN2O
Molecular Weight220.74 g/mol
Exact Mass220.13
IUPAC Namedimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium chloride
SMILESCC=C(C)C(=O)[N+](C)(C)NCCC.[Cl-]
InChIInChI=1S/C10H21N2O.ClH/c1-6-8-11-12(4,5)10(13)9(3)7-2;/h7,11H,6,8H2,1-5H3;1H/q+1;/p-1
InChIKeySYEMFYZVSOVAQZ-UHFFFAOYSA-M
XLogP-1.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.74
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Dimethyl-(2-methylprop-2-enoylamino)-propylazanium chloride
CID 21751388
Dimethyl-(2-methylprop-2-enoylamino)-propylazanium
CID 21751389
Diethyl-(2-methylprop-2-enoylamino)-propylazanium
CID 53763599
But-2-enoyl-dimethyl-(propylamino)azanium
CID 54013485
Dimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium
CID 54402027
2,4-dimethyl-1H-pyridazine-3,6-dione
CID 59539256
(2-Methylprop-2-enoylamino)-tris(prop-2-enyl)azanium chloride
CID 87091955
2-methyl-N,N'-bis(prop-2-enyl)prop-2-enehydrazide
CID 87197114
N-ethyl-2-methyl-N'-propylprop-2-enehydrazide
CID 87503750
N'-butyl-N-ethyl-2-methylprop-2-enehydrazide
CID 87503812
2-methyl-N,N'-dipropylprop-2-enehydrazide
CID 87503830
N'-ethyl-2-methyl-N-propylprop-2-enehydrazide
CID 87503920

Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium chloride?
The IUPAC name of dimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium chloride (CID 88686094) is dimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium chloride.
What is the SMILES notation for dimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium chloride?
The canonical SMILES for dimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium chloride is CC=C(C)C(=O)[N+](C)(C)NCCC.[Cl-].
What is the InChIKey of dimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium chloride?
The InChIKey is SYEMFYZVSOVAQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21N2O.ClH/c1-6-8-11-12(4,5)10(13)9(3)7-2;/h7,11H,6,8H2,1-5H3;1H/q+1;/p-1.
What are the key properties of dimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium chloride?
dimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium chloride has a molecular weight of 220.74 g/mol, XLogP of -1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-methylbut-2-enoyl)-(propylamino)azanium chloride is sourced from PubChem (CID 88686094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).