3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid

C11H19NO3S — CID 141149019

IUPAC3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
SMILESCC1(CNCCCS(=O)(=O)O)C=CC=CC1
InChIInChI=1S/C11H19NO3S/c1-11(6-3-2-4-7-11)10-12-8-5-9-16(13,14)15/h2-4,6,12H,5,7-10H2,1H3,(H,13,14,15)
InChIKeyWHFGNWLQHDICAE-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.38
Rot. Bonds6

About 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid

3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid (PubChem CID 141149019) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
PubChem CID141149019
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
SMILESCC1(CNCCCS(=O)(=O)O)C=CC=CC1
InChIInChI=1S/C11H19NO3S/c1-11(6-3-2-4-7-11)10-12-8-5-9-16(13,14)15/h2-4,6,12H,5,7-10H2,1H3,(H,13,14,15)
InChIKeyWHFGNWLQHDICAE-UHFFFAOYSA-N
XLogP1.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid
CID 141149021
1-Fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
CID 141149027
N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine
CID 126636715
1-[(1-Methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid
CID 141149018
1-[(1-Methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
CID 141149035
3-(Cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid
CID 142775027
Cyclohexa-1,3-dien-1-yl-methyl-(4-sulfobutyl)azanium
CID 144039874
4-(Methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
CID 167238548

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid (CID 141149019) is 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid is CC1(CNCCCS(=O)(=O)O)C=CC=CC1.
What is the InChIKey of 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid?
The InChIKey is WHFGNWLQHDICAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-11(6-3-2-4-7-11)10-12-8-5-9-16(13,14)15/h2-4,6,12H,5,7-10H2,1H3,(H,13,14,15).
What are the key properties of 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid?
3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid has a molecular weight of 245.34 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid is sourced from PubChem (CID 141149019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).