3-butan-2-yl-1,1-dimethyl-1,3-diazinan-1-ium

C10H23N2+ — CID 162279621

IUPAC3-butan-2-yl-1,1-dimethyl-1,3-diazinan-1-ium
SMILESCCC(C)N1CCC[N+](C)(C)C1
InChIInChI=1S/C10H23N2/c1-5-10(2)11-7-6-8-12(3,4)9-11/h10H,5-9H2,1-4H3/q+1
InChIKeyHPYXWEGFJANAIS-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.52
Rot. Bonds2

About 3-butan-2-yl-1,1-dimethyl-1,3-diazinan-1-ium

3-butan-2-yl-1,1-dimethyl-1,3-diazinan-1-ium (PubChem CID 162279621) has the molecular formula C10H23N2+ and a molecular weight of 171.31 g/mol. Its IUPAC name is 3-butan-2-yl-1,1-dimethyl-1,3-diazinan-1-ium.

Molecular Properties

Compound Name3-butan-2-yl-1,1-dimethyl-1,3-diazinan-1-ium
PubChem CID162279621
Molecular FormulaC10H23N2+
Molecular Weight171.31 g/mol
Exact Mass171.19
IUPAC Name3-butan-2-yl-1,1-dimethyl-1,3-diazinan-1-ium
SMILESCCC(C)N1CCC[N+](C)(C)C1
InChIInChI=1S/C10H23N2/c1-5-10(2)11-7-6-8-12(3,4)9-11/h10H,5-9H2,1-4H3/q+1
InChIKeyHPYXWEGFJANAIS-UHFFFAOYSA-N
XLogP1.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.52
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

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2-butan-2-yl-7-propan-2-yl-2,7-diazaspiro[3.5]nonane
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[1-(4-butan-2-ylpiperazin-1-yl)cyclobutyl]methanamine
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2-butan-2-yl-8-methyl-2,8-diazaspiro[4.5]decane
CID 170581950
[1-(4-butan-2-ylpiperazin-1-yl)cyclooctyl]methanamine
CID 62774212
2-butan-2-yl-6,6-difluoro-2-azaspiro[3.3]heptane
CID 130621001
3-(4-butan-2-ylpiperazin-1-yl)butanenitrile
CID 62773827
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CID 89260021
1-butan-2-yl-4-(difluoromethyl)piperidine
CID 127988916
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CID 90697678

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1,1-dimethyl-1,3-diazinan-1-ium?
The IUPAC name of 3-butan-2-yl-1,1-dimethyl-1,3-diazinan-1-ium (CID 162279621) is 3-butan-2-yl-1,1-dimethyl-1,3-diazinan-1-ium.
What is the SMILES notation for 3-butan-2-yl-1,1-dimethyl-1,3-diazinan-1-ium?
The canonical SMILES for 3-butan-2-yl-1,1-dimethyl-1,3-diazinan-1-ium is CCC(C)N1CCC[N+](C)(C)C1.
What is the InChIKey of 3-butan-2-yl-1,1-dimethyl-1,3-diazinan-1-ium?
The InChIKey is HPYXWEGFJANAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N2/c1-5-10(2)11-7-6-8-12(3,4)9-11/h10H,5-9H2,1-4H3/q+1.
What are the key properties of 3-butan-2-yl-1,1-dimethyl-1,3-diazinan-1-ium?
3-butan-2-yl-1,1-dimethyl-1,3-diazinan-1-ium has a molecular weight of 171.31 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1,1-dimethyl-1,3-diazinan-1-ium is sourced from PubChem (CID 162279621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).