2,5-diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene

C13H25N3O2S — CID 18799152

IUPAC2,5-diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene
SMILESCC1=CC(N)(CC[N+](C)(C(C)C)S(=O)[O-])CC=C1N
InChIInChI=1S/C13H25N3O2S/c1-10(2)16(4,19(17)18)8-7-13(15)6-5-12(14)11(3)9-13/h5,9-10H,6-8,14-15H2,1-4H3
InChIKeySKPJFJLDTLLFMM-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.92
Rot. Bonds5

About 2,5-diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene

2,5-diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene (PubChem CID 18799152) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2,5-diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene
PubChem CID18799152
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name2,5-diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene
SMILESCC1=CC(N)(CC[N+](C)(C(C)C)S(=O)[O-])CC=C1N
InChIInChI=1S/C13H25N3O2S/c1-10(2)16(4,19(17)18)8-7-13(15)6-5-12(14)11(3)9-13/h5,9-10H,6-8,14-15H2,1-4H3
InChIKeySKPJFJLDTLLFMM-UHFFFAOYSA-N
XLogP0.92
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2,5-Diamino-5-[2-(ethyl-methyl-sulfinatoazaniumyl)ethyl]-3-methylcyclohexa-1,3-diene
CID 21864045
5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine
CID 129065619
4-[2-(Diethylamino)ethyl]cyclohexa-1,5-diene-1,4-diamine
CID 152769907
4-[2-(Dimethylamino)ethyl]cyclohexa-1,5-diene-1,4-diamine
CID 154168812
2-(1,4-Diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-methyl-propan-2-yl-sulfinoazanium
CID 18799153
2-(1,4-Diamino-3-methylcyclohexa-2,4-dien-1-yl)ethyl-ethyl-methyl-sulfinoazanium
CID 21864046

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene?
The IUPAC name of 2,5-diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene (CID 18799152) is 2,5-diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene.
What is the SMILES notation for 2,5-diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene?
The canonical SMILES for 2,5-diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene is CC1=CC(N)(CC[N+](C)(C(C)C)S(=O)[O-])CC=C1N.
What is the InChIKey of 2,5-diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene?
The InChIKey is SKPJFJLDTLLFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-10(2)16(4,19(17)18)8-7-13(15)6-5-12(14)11(3)9-13/h5,9-10H,6-8,14-15H2,1-4H3.
What are the key properties of 2,5-diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene?
2,5-diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene has a molecular weight of 287.43 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-3-methyl-5-[2-(methyl-propan-2-yl-sulfinatoazaniumyl)ethyl]cyclohexa-1,3-diene is sourced from PubChem (CID 18799152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).