1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium

C18H22NOS+ — CID 18343753

IUPAC1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium
SMILESCC1=[N+](CCCOS)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C18H21NOS/c1-13-18(2,3)17-15-8-5-4-7-14(15)9-10-16(17)19(13)11-6-12-20-21/h4-5,7-10H,6,11-12H2,1-3H3/p+1
InChIKeyMBKINSXVRMGNDK-UHFFFAOYSA-O
MW300.45 g/mol
LogP4.49
Rot. Bonds4

About 1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium

1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium (PubChem CID 18343753) has the molecular formula C18H22NOS+ and a molecular weight of 300.45 g/mol. Its IUPAC name is 1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium.

Molecular Properties

Compound Name1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium
PubChem CID18343753
Molecular FormulaC18H22NOS+
Molecular Weight300.45 g/mol
Exact Mass300.14
IUPAC Name1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium
SMILESCC1=[N+](CCCOS)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C18H21NOS/c1-13-18(2,3)17-15-8-5-4-7-14(15)9-10-16(17)19(13)11-6-12-20-21/h4-5,7-10H,6,11-12H2,1-3H3/p+1
InChIKeyMBKINSXVRMGNDK-UHFFFAOYSA-O
XLogP4.49
TPSA12.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide
CID 46784039
1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525
5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol
CID 20650910
2-[3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propyl]isoindole-1,3-dione bromide
CID 23283808
10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
CID 53259066
6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 10862345
methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide
CID 53259232
3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
CID 10981305
1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol
CID 90927708
3-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1,1,2-trimethylbenzo[e]indol-3-ium
CID 170215624
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-(3-sulfanyloxypropyl)benzo[e]indol-3-ium?
The IUPAC name of 1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium (CID 18343753) is 1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium.
What is the SMILES notation for 1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium?
The canonical SMILES for 1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium is CC1=[N+](CCCOS)c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of 1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium?
The InChIKey is MBKINSXVRMGNDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21NOS/c1-13-18(2,3)17-15-8-5-4-7-14(15)9-10-16(17)19(13)11-6-12-20-21/h4-5,7-10H,6,11-12H2,1-3H3/p+1.
What are the key properties of 1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium?
1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium has a molecular weight of 300.45 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-3-(3-sulfanyloxypropyl)benzo[e]indol-3-ium is sourced from PubChem (CID 18343753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).