(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid

C8H13NO3S — CID 142857345

IUPAC(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid
SMILESC/C=C\C(=C/C=C/S(=O)(=O)O)NC
InChIInChI=1S/C8H13NO3S/c1-3-5-8(9-2)6-4-7-13(10,11)12/h3-7,9H,1-2H3,(H,10,11,12)/b5-3-,7-4+,8-6+
InChIKeyBOYBGACLRCBMHY-MCEUHYDUSA-N
MW203.26 g/mol
LogP1.07
Rot. Bonds4

About (1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid

(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid (PubChem CID 142857345) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is (1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid.

Molecular Properties

Compound Name(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid
PubChem CID142857345
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid
SMILESC/C=C\C(=C/C=C/S(=O)(=O)O)NC
InChIInChI=1S/C8H13NO3S/c1-3-5-8(9-2)6-4-7-13(10,11)12/h3-7,9H,1-2H3,(H,10,11,12)/b5-3-,7-4+,8-6+
InChIKeyBOYBGACLRCBMHY-MCEUHYDUSA-N
XLogP1.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 51.07
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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Related Compounds

(Z)-prop-1-ene-1-sulfonic acid
CID 59687204
[(2E,4E,6E)-octa-2,4,6-trien-4-yl]hydrazine
CID 143703832
(2Z,4Z,6Z)-4-N,5-N-dimethylocta-2,4,6-triene-4,5-diamine
CID 170199054
(2Z,4E)-N-methylhexa-2,4-dien-2-amine
CID 142249043
(2Z,4Z)-N-methylhexa-2,4-dien-2-amine
CID 89105834
(E)-3-oxobut-1-ene-1-sulfonic acid
CID 23464061
methane;methanesulfonic acid
CID 87535456
(3E,5Z)-N-iodohepta-1,3,5-trien-4-amine
CID 144727165
N-methylhepta-1,3,5-triene-4-sulfonamide
CID 123396879
2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid
CID 144527929
hexa-2,4-diene-2-sulfonic acid
CID 91299150
(1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid
CID 130266394

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid?
The IUPAC name of (1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid (CID 142857345) is (1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid.
What is the SMILES notation for (1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid?
The canonical SMILES for (1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid is C/C=C\C(=C/C=C/S(=O)(=O)O)NC.
What is the InChIKey of (1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid?
The InChIKey is BOYBGACLRCBMHY-MCEUHYDUSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-3-5-8(9-2)6-4-7-13(10,11)12/h3-7,9H,1-2H3,(H,10,11,12)/b5-3-,7-4+,8-6+.
What are the key properties of (1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid?
(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid has a molecular weight of 203.26 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid is sourced from PubChem (CID 142857345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).