(3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid

C9H13NO3S — CID 146724875

IUPAC(3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid
SMILESCNC/C=C\C(C)=C/C#CS(=O)(=O)O
InChIInChI=1S/C9H13NO3S/c1-9(5-3-7-10-2)6-4-8-14(11,12)13/h3,5-6,10H,7H2,1-2H3,(H,11,12,13)/b5-3-,9-6-
InChIKeyRGECMEDBNRBJBF-CMJQDITDSA-N
MW215.27 g/mol
LogP0.56
Rot. Bonds3

About (3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid

(3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid (PubChem CID 146724875) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid.

Molecular Properties

Compound Name(3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid
PubChem CID146724875
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid
SMILESCNC/C=C\C(C)=C/C#CS(=O)(=O)O
InChIInChI=1S/C9H13NO3S/c1-9(5-3-7-10-2)6-4-8-14(11,12)13/h3,5-6,10H,7H2,1-2H3,(H,11,12,13)/b5-3-,9-6-
InChIKeyRGECMEDBNRBJBF-CMJQDITDSA-N
XLogP0.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.56
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid
CID 163906773
(2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid
CID 126636948

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid?
The IUPAC name of (3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid (CID 146724875) is (3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid.
What is the SMILES notation for (3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid?
The canonical SMILES for (3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid is CNC/C=C\C(C)=C/C#CS(=O)(=O)O.
What is the InChIKey of (3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid?
The InChIKey is RGECMEDBNRBJBF-CMJQDITDSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-9(5-3-7-10-2)6-4-8-14(11,12)13/h3,5-6,10H,7H2,1-2H3,(H,11,12,13)/b5-3-,9-6-.
What are the key properties of (3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid?
(3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid is sourced from PubChem (CID 146724875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).