1-(diaminomethylidene)-3-(3-methoxypropyl)guanidine;hydrochloride

C6H16ClN5O — CID 176541849

IUPAC1-(diaminomethylidene)-3-(3-methoxypropyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(/N=C(N)N)NCCCOC
InChIInChI=1S/C6H15N5O.ClH/c1-12-4-2-3-10-6(9)11-5(7)8;/h2-4H2,1H3,(H6,7,8,9,10,11);1H
InChIKeyVBWXYLOHAZPGQK-UHFFFAOYSA-N
MW209.68 g/mol
LogP-0.76
Rot. Bonds4

About 1-(diaminomethylidene)-3-(3-methoxypropyl)guanidine;hydrochloride

1-(diaminomethylidene)-3-(3-methoxypropyl)guanidine;hydrochloride (PubChem CID 176541849) has the molecular formula C6H16ClN5O and a molecular weight of 209.68 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-(3-methoxypropyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-(3-methoxypropyl)guanidine;hydrochloride
PubChem CID176541849
Molecular FormulaC6H16ClN5O
Molecular Weight209.68 g/mol
Exact Mass209.10
IUPAC Name1-(diaminomethylidene)-3-(3-methoxypropyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(/N=C(N)N)NCCCOC
InChIInChI=1S/C6H15N5O.ClH/c1-12-4-2-3-10-6(9)11-5(7)8;/h2-4H2,1H3,(H6,7,8,9,10,11);1H
InChIKeyVBWXYLOHAZPGQK-UHFFFAOYSA-N
XLogP-0.76
TPSA109.51 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-(3-methoxypropyl)guanidine;hydrochloride?
The IUPAC name of 1-(diaminomethylidene)-3-(3-methoxypropyl)guanidine;hydrochloride (CID 176541849) is 1-(diaminomethylidene)-3-(3-methoxypropyl)guanidine;hydrochloride.
What is the SMILES notation for 1-(diaminomethylidene)-3-(3-methoxypropyl)guanidine;hydrochloride?
The canonical SMILES for 1-(diaminomethylidene)-3-(3-methoxypropyl)guanidine;hydrochloride is Cl.[H]/N=C(/N=C(N)N)NCCCOC.
What is the InChIKey of 1-(diaminomethylidene)-3-(3-methoxypropyl)guanidine;hydrochloride?
The InChIKey is VBWXYLOHAZPGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N5O.ClH/c1-12-4-2-3-10-6(9)11-5(7)8;/h2-4H2,1H3,(H6,7,8,9,10,11);1H.
What are the key properties of 1-(diaminomethylidene)-3-(3-methoxypropyl)guanidine;hydrochloride?
1-(diaminomethylidene)-3-(3-methoxypropyl)guanidine;hydrochloride has a molecular weight of 209.68 g/mol, XLogP of -0.76, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-(3-methoxypropyl)guanidine;hydrochloride is sourced from PubChem (CID 176541849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).