(3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid

C10H17NO3S — CID 88914839

IUPAC(3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid
SMILESC=C/C=C\C(C)(/C=C\C(C)N)S(=O)(=O)O
InChIInChI=1S/C10H17NO3S/c1-4-5-7-10(3,15(12,13)14)8-6-9(2)11/h4-9H,1,11H2,2-3H3,(H,12,13,14)/b7-5-,8-6-
InChIKeyTXZMJBFLTXSYBA-SFECMWDFSA-N
MW231.32 g/mol
LogP1.28
Rot. Bonds5

About (3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid

(3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid (PubChem CID 88914839) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is (3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid.

Molecular Properties

Compound Name(3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid
PubChem CID88914839
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name(3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid
SMILESC=C/C=C\C(C)(/C=C\C(C)N)S(=O)(=O)O
InChIInChI=1S/C10H17NO3S/c1-4-5-7-10(3,15(12,13)14)8-6-9(2)11/h4-9H,1,11H2,2-3H3,(H,12,13,14)/b7-5-,8-6-
InChIKeyTXZMJBFLTXSYBA-SFECMWDFSA-N
XLogP1.28
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid?
The IUPAC name of (3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid (CID 88914839) is (3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid.
What is the SMILES notation for (3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid?
The canonical SMILES for (3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid is C=C/C=C\C(C)(/C=C\C(C)N)S(=O)(=O)O.
What is the InChIKey of (3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid?
The InChIKey is TXZMJBFLTXSYBA-SFECMWDFSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-4-5-7-10(3,15(12,13)14)8-6-9(2)11/h4-9H,1,11H2,2-3H3,(H,12,13,14)/b7-5-,8-6-.
What are the key properties of (3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid?
(3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid has a molecular weight of 231.32 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-8-amino-5-methylnona-1,3,6-triene-5-sulfonic acid is sourced from PubChem (CID 88914839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).