4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid

C13H21N3O3S — CID 163991287

IUPAC4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid
SMILESC/C(=C(\N)NC1=CC=CC(C)(S(=O)(=O)O)C=C1)C(C)N
InChIInChI=1S/C13H21N3O3S/c1-9(10(2)14)12(15)16-11-5-4-7-13(3,8-6-11)20(17,18)19/h4-8,10,16H,14-15H2,1-3H3,(H,17,18,19)/b12-9-
InChIKeyUAVFEXSWBQAIDC-XFXZXTDPSA-N
MW299.40 g/mol
LogP0.77
Rot. Bonds4

About 4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid

4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid (PubChem CID 163991287) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid
PubChem CID163991287
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid
SMILESC/C(=C(\N)NC1=CC=CC(C)(S(=O)(=O)O)C=C1)C(C)N
InChIInChI=1S/C13H21N3O3S/c1-9(10(2)14)12(15)16-11-5-4-7-13(3,8-6-11)20(17,18)19/h4-8,10,16H,14-15H2,1-3H3,(H,17,18,19)/b12-9-
InChIKeyUAVFEXSWBQAIDC-XFXZXTDPSA-N
XLogP0.77
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid with MolForge

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Related Compounds

1-Methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid
CID 134406924
5-Methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid
CID 163906773

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid?
The IUPAC name of 4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid (CID 163991287) is 4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid.
What is the SMILES notation for 4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid?
The canonical SMILES for 4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid is C/C(=C(\N)NC1=CC=CC(C)(S(=O)(=O)O)C=C1)C(C)N.
What is the InChIKey of 4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid?
The InChIKey is UAVFEXSWBQAIDC-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-9(10(2)14)12(15)16-11-5-4-7-13(3,8-6-11)20(17,18)19/h4-8,10,16H,14-15H2,1-3H3,(H,17,18,19)/b12-9-.
What are the key properties of 4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid?
4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid has a molecular weight of 299.40 g/mol, XLogP of 0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-1,3-diamino-2-methylbut-1-enyl]amino]-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid is sourced from PubChem (CID 163991287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).