3-chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium

C24H26ClN2O+ — CID 68627490

IUPAC3-chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium
SMILESCCCOc1ccc(-c2ccc3c(c2)-c2cc(Cl)cnc2[N+]3(CC)CC)cc1
InChIInChI=1S/C24H26ClN2O/c1-4-13-28-20-10-7-17(8-11-20)18-9-12-23-21(14-18)22-15-19(25)16-26-24(22)27(23,5-2)6-3/h7-12,14-16H,4-6,13H2,1-3H3/q+1
InChIKeyQZKCJSFYQYRJRN-UHFFFAOYSA-N
MW393.94 g/mol
LogP6.85
Rot. Bonds6

About 3-chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium

3-chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium (PubChem CID 68627490) has the molecular formula C24H26ClN2O+ and a molecular weight of 393.94 g/mol. Its IUPAC name is 3-chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium.

Molecular Properties

Compound Name3-chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium
PubChem CID68627490
Molecular FormulaC24H26ClN2O+
Molecular Weight393.94 g/mol
Exact Mass393.17
IUPAC Name3-chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium
SMILESCCCOc1ccc(-c2ccc3c(c2)-c2cc(Cl)cnc2[N+]3(CC)CC)cc1
InChIInChI=1S/C24H26ClN2O/c1-4-13-28-20-10-7-17(8-11-20)18-9-12-23-21(14-18)22-15-19(25)16-26-24(22)27(23,5-2)6-3/h7-12,14-16H,4-6,13H2,1-3H3/q+1
InChIKeyQZKCJSFYQYRJRN-UHFFFAOYSA-N
XLogP6.85
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.94
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium?
The IUPAC name of 3-chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium (CID 68627490) is 3-chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium.
What is the SMILES notation for 3-chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium?
The canonical SMILES for 3-chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium is CCCOc1ccc(-c2ccc3c(c2)-c2cc(Cl)cnc2[N+]3(CC)CC)cc1.
What is the InChIKey of 3-chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium?
The InChIKey is QZKCJSFYQYRJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN2O/c1-4-13-28-20-10-7-17(8-11-20)18-9-12-23-21(14-18)22-15-19(25)16-26-24(22)27(23,5-2)6-3/h7-12,14-16H,4-6,13H2,1-3H3/q+1.
What are the key properties of 3-chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium?
3-chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium has a molecular weight of 393.94 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium is sourced from PubChem (CID 68627490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).