7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine

C29H31N2+ — CID 123868813

IUPAC7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine
SMILESCc1ccc2c(c1-c1ccc3ccc(CC(C)C)cc3[n+]1C)C(C)(C)c1ncccc1-2
InChIInChI=1S/C29H31N2/c1-18(2)16-20-10-11-21-12-14-24(31(6)25(21)17-20)26-19(3)9-13-22-23-8-7-15-30-28(23)29(4,5)27(22)26/h7-15,17-18H,16H2,1-6H3/q+1
InChIKeySBXKGEZTBFSBKX-UHFFFAOYSA-N
MW407.58 g/mol
LogP6.54
Rot. Bonds3

About 7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine

7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine (PubChem CID 123868813) has the molecular formula C29H31N2+ and a molecular weight of 407.58 g/mol. Its IUPAC name is 7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine.

Molecular Properties

Compound Name7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine
PubChem CID123868813
Molecular FormulaC29H31N2+
Molecular Weight407.58 g/mol
Exact Mass407.25
IUPAC Name7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine
SMILESCc1ccc2c(c1-c1ccc3ccc(CC(C)C)cc3[n+]1C)C(C)(C)c1ncccc1-2
InChIInChI=1S/C29H31N2/c1-18(2)16-20-10-11-21-12-14-24(31(6)25(21)17-20)26-19(3)9-13-22-23-8-7-15-30-28(23)29(4,5)27(22)26/h7-15,17-18H,16H2,1-6H3/q+1
InChIKeySBXKGEZTBFSBKX-UHFFFAOYSA-N
XLogP6.54
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine?
The IUPAC name of 7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine (CID 123868813) is 7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine.
What is the SMILES notation for 7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine?
The canonical SMILES for 7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine is Cc1ccc2c(c1-c1ccc3ccc(CC(C)C)cc3[n+]1C)C(C)(C)c1ncccc1-2.
What is the InChIKey of 7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine?
The InChIKey is SBXKGEZTBFSBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N2/c1-18(2)16-20-10-11-21-12-14-24(31(6)25(21)17-20)26-19(3)9-13-22-23-8-7-15-30-28(23)29(4,5)27(22)26/h7-15,17-18H,16H2,1-6H3/q+1.
What are the key properties of 7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine?
7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine has a molecular weight of 407.58 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine is sourced from PubChem (CID 123868813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).