(1Z,3Z)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid

C7H13NO3S — CID 118203410

IUPAC(1Z,3Z)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid
SMILESCC/C=C\C(=C\S(=O)(=O)O)NC
InChIInChI=1S/C7H13NO3S/c1-3-4-5-7(8-2)6-12(9,10)11/h4-6,8H,3H2,1-2H3,(H,9,10,11)/b5-4-,7-6-
InChIKeyVMQKITFMEVGCBX-RZSVFLSASA-N
MW191.25 g/mol
LogP0.90
Rot. Bonds4

About (1Z,3Z)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid

(1Z,3Z)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid (PubChem CID 118203410) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is (1Z,3Z)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name(1Z,3Z)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid
PubChem CID118203410
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name(1Z,3Z)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid
SMILESCC/C=C\C(=C\S(=O)(=O)O)NC
InChIInChI=1S/C7H13NO3S/c1-3-4-5-7(8-2)6-12(9,10)11/h4-6,8H,3H2,1-2H3,(H,9,10,11)/b5-4-,7-6-
InChIKeyVMQKITFMEVGCBX-RZSVFLSASA-N
XLogP0.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid?
The IUPAC name of (1Z,3Z)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid (CID 118203410) is (1Z,3Z)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for (1Z,3Z)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for (1Z,3Z)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid is CC/C=C\C(=C\S(=O)(=O)O)NC.
What is the InChIKey of (1Z,3Z)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid?
The InChIKey is VMQKITFMEVGCBX-RZSVFLSASA-N. The full InChI is InChI=1S/C7H13NO3S/c1-3-4-5-7(8-2)6-12(9,10)11/h4-6,8H,3H2,1-2H3,(H,9,10,11)/b5-4-,7-6-.
What are the key properties of (1Z,3Z)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid?
(1Z,3Z)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid has a molecular weight of 191.25 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 118203410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).