3-carbamimidoyl-1,1-dimethyl-2-prop-1-ynylguanidine;hydrochloride

C7H14ClN5 — CID 176527354

IUPAC3-carbamimidoyl-1,1-dimethyl-2-prop-1-ynylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(=N/C#CC)N(C)C
InChIInChI=1S/C7H13N5.ClH/c1-4-5-10-7(12(2)3)11-6(8)9;/h1-3H3,(H4,8,9,10,11);1H
InChIKeyOKBDKPYDXZNSJU-UHFFFAOYSA-N
MW203.68 g/mol
LogP-0.21
Rot. Bonds

About 3-carbamimidoyl-1,1-dimethyl-2-prop-1-ynylguanidine;hydrochloride

3-carbamimidoyl-1,1-dimethyl-2-prop-1-ynylguanidine;hydrochloride (PubChem CID 176527354) has the molecular formula C7H14ClN5 and a molecular weight of 203.68 g/mol. Its IUPAC name is 3-carbamimidoyl-1,1-dimethyl-2-prop-1-ynylguanidine;hydrochloride.

Molecular Properties

Compound Name3-carbamimidoyl-1,1-dimethyl-2-prop-1-ynylguanidine;hydrochloride
PubChem CID176527354
Molecular FormulaC7H14ClN5
Molecular Weight203.68 g/mol
Exact Mass203.09
IUPAC Name3-carbamimidoyl-1,1-dimethyl-2-prop-1-ynylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(=N/C#CC)N(C)C
InChIInChI=1S/C7H13N5.ClH/c1-4-5-10-7(12(2)3)11-6(8)9;/h1-3H3,(H4,8,9,10,11);1H
InChIKeyOKBDKPYDXZNSJU-UHFFFAOYSA-N
XLogP-0.21
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.68
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carbamimidoyl-1,1-dimethyl-2-prop-1-ynylguanidine;hydrochloride?
The IUPAC name of 3-carbamimidoyl-1,1-dimethyl-2-prop-1-ynylguanidine;hydrochloride (CID 176527354) is 3-carbamimidoyl-1,1-dimethyl-2-prop-1-ynylguanidine;hydrochloride.
What is the SMILES notation for 3-carbamimidoyl-1,1-dimethyl-2-prop-1-ynylguanidine;hydrochloride?
The canonical SMILES for 3-carbamimidoyl-1,1-dimethyl-2-prop-1-ynylguanidine;hydrochloride is Cl.[H]/N=C(\N)N/C(=N/C#CC)N(C)C.
What is the InChIKey of 3-carbamimidoyl-1,1-dimethyl-2-prop-1-ynylguanidine;hydrochloride?
The InChIKey is OKBDKPYDXZNSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5.ClH/c1-4-5-10-7(12(2)3)11-6(8)9;/h1-3H3,(H4,8,9,10,11);1H.
What are the key properties of 3-carbamimidoyl-1,1-dimethyl-2-prop-1-ynylguanidine;hydrochloride?
3-carbamimidoyl-1,1-dimethyl-2-prop-1-ynylguanidine;hydrochloride has a molecular weight of 203.68 g/mol, XLogP of -0.21, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamimidoyl-1,1-dimethyl-2-prop-1-ynylguanidine;hydrochloride is sourced from PubChem (CID 176527354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).