bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid

C18H28N6O6S — CID 43810780

IUPACbis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid
SMILESCOc1cccc(CN=C(N)N)c1.COc1cccc(CN=C(N)N)c1.O=S(=O)(O)O
InChIInChI=1S/2C9H13N3O.H2O4S/c2*1-13-8-4-2-3-7(5-8)6-12-9(10)11;1-5(2,3)4/h2*2-5H,6H2,1H3,(H4,10,11,12);(H2,1,2,3,4)
InChIKeyRDRWQZZDCXHVCJ-UHFFFAOYSA-N
MW456.53 g/mol
LogP0.28
Rot. Bonds6

About bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid

bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid (PubChem CID 43810780) has the molecular formula C18H28N6O6S and a molecular weight of 456.53 g/mol. Its IUPAC name is bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid.

Molecular Properties

Compound Namebis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid
PubChem CID43810780
Molecular FormulaC18H28N6O6S
Molecular Weight456.53 g/mol
Exact Mass456.18
IUPAC Namebis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid
SMILESCOc1cccc(CN=C(N)N)c1.COc1cccc(CN=C(N)N)c1.O=S(=O)(O)O
InChIInChI=1S/2C9H13N3O.H2O4S/c2*1-13-8-4-2-3-7(5-8)6-12-9(10)11;1-5(2,3)4/h2*2-5H,6H2,1H3,(H4,10,11,12);(H2,1,2,3,4)
InChIKeyRDRWQZZDCXHVCJ-UHFFFAOYSA-N
XLogP0.28
TPSA221.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111026358
2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 110884528
1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110912175
2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110930301
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250781
3,4-dichloro-N'-[(3-methoxyphenyl)methyl]benzenecarboximidamide
CID 20706423
2-[(3-chlorophenyl)methyl]guanidine;hydroiodide
CID 167747614
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
methyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate
CID 58056030
2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine
CID 91045030
(3-methoxyphenyl)methyl-methylsulfamic acid
CID 112705076
N'-hydroxy-2-(3-methoxyphenyl)ethanimidamide
CID 4601584

Frequently Asked Questions

What is the IUPAC name of bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid?
The IUPAC name of bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid (CID 43810780) is bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid.
What is the SMILES notation for bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid?
The canonical SMILES for bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid is COc1cccc(CN=C(N)N)c1.COc1cccc(CN=C(N)N)c1.O=S(=O)(O)O.
What is the InChIKey of bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid?
The InChIKey is RDRWQZZDCXHVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13N3O.H2O4S/c2*1-13-8-4-2-3-7(5-8)6-12-9(10)11;1-5(2,3)4/h2*2-5H,6H2,1H3,(H4,10,11,12);(H2,1,2,3,4).
What are the key properties of bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid?
bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid has a molecular weight of 456.53 g/mol, XLogP of 0.28, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid is sourced from PubChem (CID 43810780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).