1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol

C19H24NOS+ — CID 90927708

IUPAC1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol
SMILESCC1=[N+](CCCCS)c2ccc3cc(O)ccc3c2C1(C)C
InChIInChI=1S/C19H23NOS/c1-13-19(2,3)18-16-8-7-15(21)12-14(16)6-9-17(18)20(13)10-4-5-11-22/h6-9,12H,4-5,10-11H2,1-3H3,(H-,21,22)/p+1
InChIKeySGMWAYSSNVEVJH-UHFFFAOYSA-O
MW314.47 g/mol
LogP4.65
Rot. Bonds4

About 1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol

1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol (PubChem CID 90927708) has the molecular formula C19H24NOS+ and a molecular weight of 314.47 g/mol. Its IUPAC name is 1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol.

Molecular Properties

Compound Name1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol
PubChem CID90927708
Molecular FormulaC19H24NOS+
Molecular Weight314.47 g/mol
Exact Mass314.16
IUPAC Name1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol
SMILESCC1=[N+](CCCCS)c2ccc3cc(O)ccc3c2C1(C)C
InChIInChI=1S/C19H23NOS/c1-13-19(2,3)18-16-8-7-15(21)12-14(16)6-9-17(18)20(13)10-4-5-11-22/h6-9,12H,4-5,10-11H2,1-3H3,(H-,21,22)/p+1
InChIKeySGMWAYSSNVEVJH-UHFFFAOYSA-O
XLogP4.65
TPSA23.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol
CID 20650910
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525
1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361
3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide
CID 46784039
1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium
CID 18343753
10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
CID 53259066
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid
CID 56614138
3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
CID 10981305
3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
CID 53260911
disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate
CID 140576373

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol?
The IUPAC name of 1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol (CID 90927708) is 1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol.
What is the SMILES notation for 1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol?
The canonical SMILES for 1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol is CC1=[N+](CCCCS)c2ccc3cc(O)ccc3c2C1(C)C.
What is the InChIKey of 1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol?
The InChIKey is SGMWAYSSNVEVJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23NOS/c1-13-19(2,3)18-16-8-7-15(21)12-14(16)6-9-17(18)20(13)10-4-5-11-22/h6-9,12H,4-5,10-11H2,1-3H3,(H-,21,22)/p+1.
What are the key properties of 1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol?
1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol has a molecular weight of 314.47 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol is sourced from PubChem (CID 90927708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).