2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride

C4H12ClN5 — CID 176525164

IUPAC2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(N)/N=C(\N)N(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H11N5.ClH/c1-9(2)4(7)8-3(5)6;/h1-2H3,(H5,5,6,7,8);1H/i1D3,2D3;
InChIKeyOETHQSJEHLVLGH-TXHXQZCNSA-N
MW171.66 g/mol
LogP-0.82
Rot. Bonds2

About 2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride

2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride (PubChem CID 176525164) has the molecular formula C4H12ClN5 and a molecular weight of 171.66 g/mol. Its IUPAC name is 2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride.

Molecular Properties

Compound Name2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride
PubChem CID176525164
Molecular FormulaC4H12ClN5
Molecular Weight171.66 g/mol
Exact Mass171.12
IUPAC Name2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(N)/N=C(\N)N(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H11N5.ClH/c1-9(2)4(7)8-3(5)6;/h1-2H3,(H5,5,6,7,8);1H/i1D3,2D3;
InChIKeyOETHQSJEHLVLGH-TXHXQZCNSA-N
XLogP-0.82
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.66
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride
CID 176516996
2-carbamimidoyl-1,1-dimethylguanidine;ethene;hydrochloride
CID 176525900
2-carbamimidoyl-1,1-dimethylguanidine;ethanol;hydrochloride
CID 176531718
(2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride
CID 176527635
2-carbamimidoyl-1,1-dimethylguanidine;hexanedioic acid
CID 176517740
2-carbamimidoyl-1-methoxy-1-methylguanidine
CID 176522466
2-carbamimidoyl-1-ethyl-1-propylguanidine;hydrochloride
CID 176546682
2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride
CID 176530565
N'-carbamimidoylethanimidamide
CID 20603119
2-carbamimidoyl-1-methyl-1-tridecylguanidine;hydrochloride
CID 176529990
2-carbamimidoyl-1-cyclohexyl-1-methylguanidine;hydrochloride
CID 176518469
2-carbamimidoyl-1,1-dihexylguanidine;hydrochloride
CID 176518115

Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride?
The IUPAC name of 2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride (CID 176525164) is 2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride.
What is the SMILES notation for 2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride?
The canonical SMILES for 2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride is Cl.[H]/N=C(N)/N=C(\N)N(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride?
The InChIKey is OETHQSJEHLVLGH-TXHXQZCNSA-N. The full InChI is InChI=1S/C4H11N5.ClH/c1-9(2)4(7)8-3(5)6;/h1-2H3,(H5,5,6,7,8);1H/i1D3,2D3;.
What are the key properties of 2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride?
2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride has a molecular weight of 171.66 g/mol, XLogP of -0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride is sourced from PubChem (CID 176525164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).