1-[(E)-[(1S,3aS,7aR)-1-[(E)-(diaminomethylidenehydrazinylidene)methyl]-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]amino]guanidine

C13H24N8O — CID 176542978

IUPAC1-[(E)-[(1S,3aS,7aR)-1-[(E)-(diaminomethylidenehydrazinylidene)methyl]-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]amino]guanidine
SMILES[H]/N=C(\N)N/N=C1\CC[C@]2(C)[C@@H](/C=N/N=C(N)N)CC[C@]2(O)C1
InChIInChI=1S/C13H24N8O/c1-12-4-3-9(19-21-11(16)17)6-13(12,22)5-2-8(12)7-18-20-10(14)15/h7-8,22H,2-6H2,1H3,(H4,14,15,20)(H4,16,17,21)/b18-7+,19-9+/t8-,12-,13+/m1/s1
InChIKeyIIMJPONRZVCTFP-PWACVWSESA-N
MW308.39 g/mol
LogP-0.58
Rot. Bonds3

About 1-[(E)-[(1S,3aS,7aR)-1-[(E)-(diaminomethylidenehydrazinylidene)methyl]-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]amino]guanidine

1-[(E)-[(1S,3aS,7aR)-1-[(E)-(diaminomethylidenehydrazinylidene)methyl]-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]amino]guanidine (PubChem CID 176542978) has the molecular formula C13H24N8O and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-[(E)-[(1S,3aS,7aR)-1-[(E)-(diaminomethylidenehydrazinylidene)methyl]-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]amino]guanidine.

Molecular Properties

Compound Name1-[(E)-[(1S,3aS,7aR)-1-[(E)-(diaminomethylidenehydrazinylidene)methyl]-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]amino]guanidine
PubChem CID176542978
Molecular FormulaC13H24N8O
Molecular Weight308.39 g/mol
Exact Mass308.21
IUPAC Name1-[(E)-[(1S,3aS,7aR)-1-[(E)-(diaminomethylidenehydrazinylidene)methyl]-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]amino]guanidine
SMILES[H]/N=C(\N)N/N=C1\CC[C@]2(C)[C@@H](/C=N/N=C(N)N)CC[C@]2(O)C1
InChIInChI=1S/C13H24N8O/c1-12-4-3-9(19-21-11(16)17)6-13(12,22)5-2-8(12)7-18-20-10(14)15/h7-8,22H,2-6H2,1H3,(H4,14,15,20)(H4,16,17,21)/b18-7+,19-9+/t8-,12-,13+/m1/s1
InChIKeyIIMJPONRZVCTFP-PWACVWSESA-N
XLogP-0.58
TPSA171.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.39
LogP ≤ 5-0.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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-[(E)-[(1S,3aS,7aR)-1-[(E)-(diaminomethylidenehydrazinylidene)methyl]-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]amino]guanidine?
The IUPAC name of 1-[(E)-[(1S,3aS,7aR)-1-[(E)-(diaminomethylidenehydrazinylidene)methyl]-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]amino]guanidine (CID 176542978) is 1-[(E)-[(1S,3aS,7aR)-1-[(E)-(diaminomethylidenehydrazinylidene)methyl]-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]amino]guanidine.
What is the SMILES notation for 1-[(E)-[(1S,3aS,7aR)-1-[(E)-(diaminomethylidenehydrazinylidene)methyl]-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]amino]guanidine?
The canonical SMILES for 1-[(E)-[(1S,3aS,7aR)-1-[(E)-(diaminomethylidenehydrazinylidene)methyl]-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]amino]guanidine is [H]/N=C(\N)N/N=C1\CC[C@]2(C)[C@@H](/C=N/N=C(N)N)CC[C@]2(O)C1.
What is the InChIKey of 1-[(E)-[(1S,3aS,7aR)-1-[(E)-(diaminomethylidenehydrazinylidene)methyl]-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]amino]guanidine?
The InChIKey is IIMJPONRZVCTFP-PWACVWSESA-N. The full InChI is InChI=1S/C13H24N8O/c1-12-4-3-9(19-21-11(16)17)6-13(12,22)5-2-8(12)7-18-20-10(14)15/h7-8,22H,2-6H2,1H3,(H4,14,15,20)(H4,16,17,21)/b18-7+,19-9+/t8-,12-,13+/m1/s1.
What are the key properties of 1-[(E)-[(1S,3aS,7aR)-1-[(E)-(diaminomethylidenehydrazinylidene)methyl]-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]amino]guanidine?
1-[(E)-[(1S,3aS,7aR)-1-[(E)-(diaminomethylidenehydrazinylidene)methyl]-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]amino]guanidine has a molecular weight of 308.39 g/mol, XLogP of -0.58, 3 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(1S,3aS,7aR)-1-[(E)-(diaminomethylidenehydrazinylidene)methyl]-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]amino]guanidine is sourced from PubChem (CID 176542978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).