6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride

C16H15Cl2NO2 — CID 10829802

IUPAC6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride
SMILESCOc1cc(Cl)c2[n+](C)c3ccccc3c-2cc1OC.[Cl-]
InChIInChI=1S/C16H15ClNO2.ClH/c1-18-13-7-5-4-6-10(13)11-8-14(19-2)15(20-3)9-12(17)16(11)18;/h4-9H,1-3H3;1H/q+1;/p-1
InChIKeyAYAXNTZBDIFXGK-UHFFFAOYSA-M
MW324.21 g/mol
LogP0.44
Rot. Bonds2

About 6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride

6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride (PubChem CID 10829802) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is 6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride.

Molecular Properties

Compound Name6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride
PubChem CID10829802
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride
SMILESCOc1cc(Cl)c2[n+](C)c3ccccc3c-2cc1OC.[Cl-]
InChIInChI=1S/C16H15ClNO2.ClH/c1-18-13-7-5-4-6-10(13)11-8-14(19-2)15(20-3)9-12(17)16(11)18;/h4-9H,1-3H3;1H/q+1;/p-1
InChIKeyAYAXNTZBDIFXGK-UHFFFAOYSA-M
XLogP0.44
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride?
The IUPAC name of 6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride (CID 10829802) is 6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride.
What is the SMILES notation for 6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride?
The canonical SMILES for 6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride is COc1cc(Cl)c2[n+](C)c3ccccc3c-2cc1OC.[Cl-].
What is the InChIKey of 6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride?
The InChIKey is AYAXNTZBDIFXGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15ClNO2.ClH/c1-18-13-7-5-4-6-10(13)11-8-14(19-2)15(20-3)9-12(17)16(11)18;/h4-9H,1-3H3;1H/q+1;/p-1.
What are the key properties of 6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride?
6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride has a molecular weight of 324.21 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride is sourced from PubChem (CID 10829802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).