4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid

C8H15NO3S — CID 22000775

IUPAC4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid
SMILESC=CCC(CN)(CC=C)S(=O)(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-5-8(7-9,6-4-2)13(10,11)12/h3-4H,1-2,5-7,9H2,(H,10,11,12)
InChIKeyFDHYSCDHHYPJAL-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.72
Rot. Bonds6

About 4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid

4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid (PubChem CID 22000775) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid.

Molecular Properties

Compound Name4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid
PubChem CID22000775
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid
SMILESC=CCC(CN)(CC=C)S(=O)(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-5-8(7-9,6-4-2)13(10,11)12/h3-4H,1-2,5-7,9H2,(H,10,11,12)
InChIKeyFDHYSCDHHYPJAL-UHFFFAOYSA-N
XLogP0.72
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-4-sulfoheptanedioic acid
CID 174920771
methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine
CID 173028411
5-amino-4-methylocta-1,7-diene-4-sulfonic acid
CID 22000776
ethanesulfonic acid;prop-2-en-1-amine
CID 87401120
2-(aminomethyl)-2-prop-2-enylpent-4-en-1-ol
CID 170682410
2-aminoethane-1,1,1-trisulfonic acid;azane
CID 174764553
pent-4-ene-1,2,2-triamine
CID 88705333
azane;2-prop-2-enyl-2-sulfobutanedioic acid
CID 173127271
1-amino-2-methylpent-4-en-2-ol;hydrochloride
CID 134542347
2-chloro-2-prop-2-enylpent-4-en-1-amine
CID 87643832
CID 173193298
CID 173193298
2-(aminomethyl)-2-prop-2-enylpent-4-enenitrile
CID 57269816

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid?
The IUPAC name of 4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid (CID 22000775) is 4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid.
What is the SMILES notation for 4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid?
The canonical SMILES for 4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid is C=CCC(CN)(CC=C)S(=O)(=O)O.
What is the InChIKey of 4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid?
The InChIKey is FDHYSCDHHYPJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-3-5-8(7-9,6-4-2)13(10,11)12/h3-4H,1-2,5-7,9H2,(H,10,11,12).
What are the key properties of 4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid?
4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid has a molecular weight of 205.28 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid is sourced from PubChem (CID 22000775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).