4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid

C20H29NO3S — CID 58511978

IUPAC4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid
SMILESC=C1CC2N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C(C)(C)C1
InChIInChI=1S/C20H29NO3S/c1-15-13-18-20(4,19(2,3)14-15)16-9-5-6-10-17(16)21(18)11-7-8-12-25(22,23)24/h5-6,9-10,18H,1,7-8,11-14H2,2-4H3,(H,22,23,24)
InChIKeyOHAICMLRHFFQDB-UHFFFAOYSA-N
MW363.52 g/mol
LogP4.18
Rot. Bonds5

About 4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid

4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid (PubChem CID 58511978) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is 4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid
PubChem CID58511978
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Name4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid
SMILESC=C1CC2N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C(C)(C)C1
InChIInChI=1S/C20H29NO3S/c1-15-13-18-20(4,19(2,3)14-15)16-9-5-6-10-17(16)21(18)11-7-8-12-25(22,23)24/h5-6,9-10,18H,1,7-8,11-14H2,2-4H3,(H,22,23,24)
InChIKeyOHAICMLRHFFQDB-UHFFFAOYSA-N
XLogP4.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid
CID 88883473
4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid
CID 141113115
1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one
CID 59773729
4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid
CID 18799331
4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 175036545
4-[2-[(E)-2-[(3Z)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 129186406
3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid
CID 153406180
4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid
CID 87416607
6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide
CID 146418024
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium
CID 159451154
sulfuric acid;1,2,3,3-tetramethyl-2H-indole
CID 69432557

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid (CID 58511978) is 4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid is C=C1CC2N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C(C)(C)C1.
What is the InChIKey of 4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid?
The InChIKey is OHAICMLRHFFQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-15-13-18-20(4,19(2,3)14-15)16-9-5-6-10-17(16)21(18)11-7-8-12-25(22,23)24/h5-6,9-10,18H,1,7-8,11-14H2,2-4H3,(H,22,23,24).
What are the key properties of 4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid?
4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid has a molecular weight of 363.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid is sourced from PubChem (CID 58511978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).