4,8,8-trimethyl-10-methylidene-5,6,7,9-tetrahydro-1,4-diazecin-4-ium

C12H21N2+ — CID 170379880

IUPAC4,8,8-trimethyl-10-methylidene-5,6,7,9-tetrahydro-1,4-diazecin-4-ium
SMILESC=C1CC(C)(C)CCC/[N+](C)=C/C=N\1
InChIInChI=1S/C12H21N2/c1-11-10-12(2,3)6-5-8-14(4)9-7-13-11/h7,9H,1,5-6,8,10H2,2-4H3/q+1/b13-7-,14-9+
InChIKeyHVADRVBCHKKRJR-MHIRLISYSA-N
MW193.31 g/mol
LogP2.49
Rot. Bonds

About 4,8,8-trimethyl-10-methylidene-5,6,7,9-tetrahydro-1,4-diazecin-4-ium

4,8,8-trimethyl-10-methylidene-5,6,7,9-tetrahydro-1,4-diazecin-4-ium (PubChem CID 170379880) has the molecular formula C12H21N2+ and a molecular weight of 193.31 g/mol. Its IUPAC name is 4,8,8-trimethyl-10-methylidene-5,6,7,9-tetrahydro-1,4-diazecin-4-ium.

Molecular Properties

Compound Name4,8,8-trimethyl-10-methylidene-5,6,7,9-tetrahydro-1,4-diazecin-4-ium
PubChem CID170379880
Molecular FormulaC12H21N2+
Molecular Weight193.31 g/mol
Exact Mass193.17
IUPAC Name4,8,8-trimethyl-10-methylidene-5,6,7,9-tetrahydro-1,4-diazecin-4-ium
SMILESC=C1CC(C)(C)CCC/[N+](C)=C/C=N\1
InChIInChI=1S/C12H21N2/c1-11-10-12(2,3)6-5-8-14(4)9-7-13-11/h7,9H,1,5-6,8,10H2,2-4H3/q+1/b13-7-,14-9+
InChIKeyHVADRVBCHKKRJR-MHIRLISYSA-N
XLogP2.49
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8,8-trimethyl-10-methylidene-5,6,7,9-tetrahydro-1,4-diazecin-4-ium?
The IUPAC name of 4,8,8-trimethyl-10-methylidene-5,6,7,9-tetrahydro-1,4-diazecin-4-ium (CID 170379880) is 4,8,8-trimethyl-10-methylidene-5,6,7,9-tetrahydro-1,4-diazecin-4-ium.
What is the SMILES notation for 4,8,8-trimethyl-10-methylidene-5,6,7,9-tetrahydro-1,4-diazecin-4-ium?
The canonical SMILES for 4,8,8-trimethyl-10-methylidene-5,6,7,9-tetrahydro-1,4-diazecin-4-ium is C=C1CC(C)(C)CCC/[N+](C)=C/C=N\1.
What is the InChIKey of 4,8,8-trimethyl-10-methylidene-5,6,7,9-tetrahydro-1,4-diazecin-4-ium?
The InChIKey is HVADRVBCHKKRJR-MHIRLISYSA-N. The full InChI is InChI=1S/C12H21N2/c1-11-10-12(2,3)6-5-8-14(4)9-7-13-11/h7,9H,1,5-6,8,10H2,2-4H3/q+1/b13-7-,14-9+.
What are the key properties of 4,8,8-trimethyl-10-methylidene-5,6,7,9-tetrahydro-1,4-diazecin-4-ium?
4,8,8-trimethyl-10-methylidene-5,6,7,9-tetrahydro-1,4-diazecin-4-ium has a molecular weight of 193.31 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,8-trimethyl-10-methylidene-5,6,7,9-tetrahydro-1,4-diazecin-4-ium is sourced from PubChem (CID 170379880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).