1,1-dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium

C10H21N2+ — CID 123557890

IUPAC1,1-dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium
SMILESC=C(C)N1CCC[N+](C)(C)CC1
InChIInChI=1S/C10H21N2/c1-10(2)11-6-5-8-12(3,4)9-7-11/h1,5-9H2,2-4H3/q+1
InChIKeyYYZNPJSQMHODHC-UHFFFAOYSA-N
MW169.29 g/mol
LogP1.30
Rot. Bonds1

About 1,1-dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium

1,1-dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium (PubChem CID 123557890) has the molecular formula C10H21N2+ and a molecular weight of 169.29 g/mol. Its IUPAC name is 1,1-dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium
PubChem CID123557890
Molecular FormulaC10H21N2+
Molecular Weight169.29 g/mol
Exact Mass169.17
IUPAC Name1,1-dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium
SMILESC=C(C)N1CCC[N+](C)(C)CC1
InChIInChI=1S/C10H21N2/c1-10(2)11-6-5-8-12(3,4)9-7-11/h1,5-9H2,2-4H3/q+1
InChIKeyYYZNPJSQMHODHC-UHFFFAOYSA-N
XLogP1.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane
CID 163992130
1-Methyl-4-prop-1-en-2-yl-1,4-diazepane
CID 21366496
carbanide;N,N-dimethanidylmethanamine;4-methanidyl-1-methyl-2,7-dimethylidene-1,4-diazepane;tungsten;yttrium
CID 58531717
(Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile
CID 66607051
3-(4-Methyl-1,4-diazepan-1-yl)but-2-enenitrile
CID 77152514
1-N,1-N,3-N-trimethyl-3-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]butane-1,3-diamine
CID 89774464
N,N,N'-trimethyl-N'-prop-1-en-2-ylethane-1,2-diamine
CID 89840485
1-Prop-1-en-2-yl-1,4-diazepane
CID 91256412
Carbanide;1-ethyl-4-methyl-5-methylidene-1,4-diazepane;tungsten;vanadium
CID 91866371
Carbanide;4-ethyl-1-methyl-2-methylidene-1,4-diazepane;tungsten;vanadium
CID 91866372
Carbanide;4-methanidyl-1-methyl-2,7-dimethylidene-1,4-diazepane;tungsten;vanadium;yttrium
CID 91866374
1-Tert-butyl-4-prop-1-en-2-yl-1,4-diazepane
CID 117684773

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium?
The IUPAC name of 1,1-dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium (CID 123557890) is 1,1-dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium.
What is the SMILES notation for 1,1-dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium?
The canonical SMILES for 1,1-dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium is C=C(C)N1CCC[N+](C)(C)CC1.
What is the InChIKey of 1,1-dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium?
The InChIKey is YYZNPJSQMHODHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N2/c1-10(2)11-6-5-8-12(3,4)9-7-11/h1,5-9H2,2-4H3/q+1.
What are the key properties of 1,1-dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium?
1,1-dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium has a molecular weight of 169.29 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium is sourced from PubChem (CID 123557890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).