(1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid

C7H12N2O3S — CID 163973254

IUPAC(1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid
SMILESC=C(N)/C=C\C(=C\NC)S(=O)(=O)O
InChIInChI=1S/C7H12N2O3S/c1-6(8)3-4-7(5-9-2)13(10,11)12/h3-5,9H,1,8H2,2H3,(H,10,11,12)/b4-3-,7-5-
InChIKeySRWCSZKDJASTLO-MRWCJKGFSA-N
MW204.25 g/mol
LogP-0.04
Rot. Bonds4

About (1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid

(1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid (PubChem CID 163973254) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is (1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid.

Molecular Properties

Compound Name(1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid
PubChem CID163973254
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name(1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid
SMILESC=C(N)/C=C\C(=C\NC)S(=O)(=O)O
InChIInChI=1S/C7H12N2O3S/c1-6(8)3-4-7(5-9-2)13(10,11)12/h3-5,9H,1,8H2,2H3,(H,10,11,12)/b4-3-,7-5-
InChIKeySRWCSZKDJASTLO-MRWCJKGFSA-N
XLogP-0.04
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid?
The IUPAC name of (1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid (CID 163973254) is (1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid.
What is the SMILES notation for (1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid?
The canonical SMILES for (1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid is C=C(N)/C=C\C(=C\NC)S(=O)(=O)O.
What is the InChIKey of (1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid?
The InChIKey is SRWCSZKDJASTLO-MRWCJKGFSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-6(8)3-4-7(5-9-2)13(10,11)12/h3-5,9H,1,8H2,2H3,(H,10,11,12)/b4-3-,7-5-.
What are the key properties of (1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid?
(1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid has a molecular weight of 204.25 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid is sourced from PubChem (CID 163973254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).