1-[(3-hydroxyspiro[5.5]undecan-9-yl)methylideneamino]guanidine;hydrochloride

C13H25ClN4O — CID 176525277

IUPAC1-[(3-hydroxyspiro[5.5]undecan-9-yl)methylideneamino]guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)NN=CC1CCC2(CCC(O)CC2)CC1
InChIInChI=1S/C13H24N4O.ClH/c14-12(15)17-16-9-10-1-5-13(6-2-10)7-3-11(18)4-8-13;/h9-11,18H,1-8H2,(H4,14,15,17);1H
InChIKeyZNBSUBOPWBRWNA-UHFFFAOYSA-N
MW288.82 g/mol
LogP1.99
Rot. Bonds2

About 1-[(3-hydroxyspiro[5.5]undecan-9-yl)methylideneamino]guanidine;hydrochloride

1-[(3-hydroxyspiro[5.5]undecan-9-yl)methylideneamino]guanidine;hydrochloride (PubChem CID 176525277) has the molecular formula C13H25ClN4O and a molecular weight of 288.82 g/mol. Its IUPAC name is 1-[(3-hydroxyspiro[5.5]undecan-9-yl)methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name1-[(3-hydroxyspiro[5.5]undecan-9-yl)methylideneamino]guanidine;hydrochloride
PubChem CID176525277
Molecular FormulaC13H25ClN4O
Molecular Weight288.82 g/mol
Exact Mass288.17
IUPAC Name1-[(3-hydroxyspiro[5.5]undecan-9-yl)methylideneamino]guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)NN=CC1CCC2(CCC(O)CC2)CC1
InChIInChI=1S/C13H24N4O.ClH/c14-12(15)17-16-9-10-1-5-13(6-2-10)7-3-11(18)4-8-13;/h9-11,18H,1-8H2,(H4,14,15,17);1H
InChIKeyZNBSUBOPWBRWNA-UHFFFAOYSA-N
XLogP1.99
TPSA94.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxyspiro[5.5]undecan-9-yl)methylideneamino]guanidine;hydrochloride?
The IUPAC name of 1-[(3-hydroxyspiro[5.5]undecan-9-yl)methylideneamino]guanidine;hydrochloride (CID 176525277) is 1-[(3-hydroxyspiro[5.5]undecan-9-yl)methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 1-[(3-hydroxyspiro[5.5]undecan-9-yl)methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 1-[(3-hydroxyspiro[5.5]undecan-9-yl)methylideneamino]guanidine;hydrochloride is Cl.[H]/N=C(\N)NN=CC1CCC2(CCC(O)CC2)CC1.
What is the InChIKey of 1-[(3-hydroxyspiro[5.5]undecan-9-yl)methylideneamino]guanidine;hydrochloride?
The InChIKey is ZNBSUBOPWBRWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O.ClH/c14-12(15)17-16-9-10-1-5-13(6-2-10)7-3-11(18)4-8-13;/h9-11,18H,1-8H2,(H4,14,15,17);1H.
What are the key properties of 1-[(3-hydroxyspiro[5.5]undecan-9-yl)methylideneamino]guanidine;hydrochloride?
1-[(3-hydroxyspiro[5.5]undecan-9-yl)methylideneamino]guanidine;hydrochloride has a molecular weight of 288.82 g/mol, XLogP of 1.99, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxyspiro[5.5]undecan-9-yl)methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 176525277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).