6-methylidene-1-propan-2-yl-3,4-ditritio-1,3,5-triazin-1-ium

C7H12N3+ — CID 58196212

IUPAC6-methylidene-1-propan-2-yl-3,4-ditritio-1,3,5-triazin-1-ium
SMILES[3H]C1=NC(=C)[N+](C(C)C)=CN1[3H]
InChIInChI=1S/C7H11N3/c1-6(2)10-5-8-4-9-7(10)3/h4-6H,3H2,1-2H3/p+1/i4T/hT
InChIKeyUDWUQVXLLMHWFW-XGVHJPNHSA-O
MW142.21 g/mol
LogP0.54
Rot. Bonds1

About 6-methylidene-1-propan-2-yl-3,4-ditritio-1,3,5-triazin-1-ium

6-methylidene-1-propan-2-yl-3,4-ditritio-1,3,5-triazin-1-ium (PubChem CID 58196212) has the molecular formula C7H12N3+ and a molecular weight of 142.21 g/mol. Its IUPAC name is 6-methylidene-1-propan-2-yl-3,4-ditritio-1,3,5-triazin-1-ium.

Molecular Properties

Compound Name6-methylidene-1-propan-2-yl-3,4-ditritio-1,3,5-triazin-1-ium
PubChem CID58196212
Molecular FormulaC7H12N3+
Molecular Weight142.21 g/mol
Exact Mass142.12
IUPAC Name6-methylidene-1-propan-2-yl-3,4-ditritio-1,3,5-triazin-1-ium
SMILES[3H]C1=NC(=C)[N+](C(C)C)=CN1[3H]
InChIInChI=1S/C7H11N3/c1-6(2)10-5-8-4-9-7(10)3/h4-6H,3H2,1-2H3/p+1/i4T/hT
InChIKeyUDWUQVXLLMHWFW-XGVHJPNHSA-O
XLogP0.54
TPSA27.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.21
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-ethenyl-N'-propan-2-ylmethanimidamide
CID 23558871
2-Methylidene-1-propan-2-yl-1,3,5-triazine
CID 76721772
4-Methylidene-5-propan-2-yl-1,3,5-triazin-2-amine
CID 90244098
4,6-dimethylidene-5-propan-2-yl-1H-1,3,5-triazin-2-amine
CID 122451973
N-ethenyl-N'-(propan-2-yliminomethyl)methanimidamide
CID 137509596
N'-butan-2-yl-N-ethenylmethanimidamide
CID 139354464
1-Ethenyl-2-propan-2-ylguanidine
CID 147357883
4,6-dimethylidene-5-propan-2-yl-1H-1,3,5-triazin-3-ium-2-amine
CID 160180023
N-methyl-N'-[1-(methylamino)ethenyl]-N-propan-2-ylmethanimidamide
CID 173790394

Frequently Asked Questions

What is the IUPAC name of 6-methylidene-1-propan-2-yl-3,4-ditritio-1,3,5-triazin-1-ium?
The IUPAC name of 6-methylidene-1-propan-2-yl-3,4-ditritio-1,3,5-triazin-1-ium (CID 58196212) is 6-methylidene-1-propan-2-yl-3,4-ditritio-1,3,5-triazin-1-ium.
What is the SMILES notation for 6-methylidene-1-propan-2-yl-3,4-ditritio-1,3,5-triazin-1-ium?
The canonical SMILES for 6-methylidene-1-propan-2-yl-3,4-ditritio-1,3,5-triazin-1-ium is [3H]C1=NC(=C)[N+](C(C)C)=CN1[3H].
What is the InChIKey of 6-methylidene-1-propan-2-yl-3,4-ditritio-1,3,5-triazin-1-ium?
The InChIKey is UDWUQVXLLMHWFW-XGVHJPNHSA-O. The full InChI is InChI=1S/C7H11N3/c1-6(2)10-5-8-4-9-7(10)3/h4-6H,3H2,1-2H3/p+1/i4T/hT.
What are the key properties of 6-methylidene-1-propan-2-yl-3,4-ditritio-1,3,5-triazin-1-ium?
6-methylidene-1-propan-2-yl-3,4-ditritio-1,3,5-triazin-1-ium has a molecular weight of 142.21 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-1-propan-2-yl-3,4-ditritio-1,3,5-triazin-1-ium is sourced from PubChem (CID 58196212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).