dimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium

C10H21N2O+ — CID 18618000

IUPACdimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium
SMILESC=CC(=O)N[N+](C)(C)CCC(C)C
InChIInChI=1S/C10H20N2O/c1-6-10(13)11-12(4,5)8-7-9(2)3/h6,9H,1,7-8H2,2-5H3/p+1
InChIKeyQZTLIGNOOAYKSS-UHFFFAOYSA-O
MW185.29 g/mol
LogP1.33
Rot. Bonds5

About dimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium

dimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium (PubChem CID 18618000) has the molecular formula C10H21N2O+ and a molecular weight of 185.29 g/mol. Its IUPAC name is dimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium.

Molecular Properties

Compound Namedimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium
PubChem CID18618000
Molecular FormulaC10H21N2O+
Molecular Weight185.29 g/mol
Exact Mass185.16
IUPAC Namedimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium
SMILESC=CC(=O)N[N+](C)(C)CCC(C)C
InChIInChI=1S/C10H20N2O/c1-6-10(13)11-12(4,5)8-7-9(2)3/h6,9H,1,7-8H2,2-5H3/p+1
InChIKeyQZTLIGNOOAYKSS-UHFFFAOYSA-O
XLogP1.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium?
The IUPAC name of dimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium (CID 18618000) is dimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium.
What is the SMILES notation for dimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium?
The canonical SMILES for dimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium is C=CC(=O)N[N+](C)(C)CCC(C)C.
What is the InChIKey of dimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium?
The InChIKey is QZTLIGNOOAYKSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N2O/c1-6-10(13)11-12(4,5)8-7-9(2)3/h6,9H,1,7-8H2,2-5H3/p+1.
What are the key properties of dimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium?
dimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium has a molecular weight of 185.29 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium is sourced from PubChem (CID 18618000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).