1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium

C26H27N2+ — CID 176809931

IUPAC1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium
SMILESCc1ccc2c(c1)CCC(n1ccc3c[n+](C(C)c4ccccc4)ccc31)C2
InChIInChI=1S/C26H27N2/c1-19-8-9-23-17-25(11-10-22(23)16-19)28-15-12-24-18-27(14-13-26(24)28)20(2)21-6-4-3-5-7-21/h3-9,12-16,18,20,25H,10-11,17H2,1-2H3/q+1
InChIKeyMTACFCQQCZZBNW-UHFFFAOYSA-N
MW367.52 g/mol
LogP5.58
Rot. Bonds3

About 1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium

1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium (PubChem CID 176809931) has the molecular formula C26H27N2+ and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium.

Molecular Properties

Compound Name1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium
PubChem CID176809931
Molecular FormulaC26H27N2+
Molecular Weight367.52 g/mol
Exact Mass367.22
IUPAC Name1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium
SMILESCc1ccc2c(c1)CCC(n1ccc3c[n+](C(C)c4ccccc4)ccc31)C2
InChIInChI=1S/C26H27N2/c1-19-8-9-23-17-25(11-10-22(23)16-19)28-15-12-24-18-27(14-13-26(24)28)20(2)21-6-4-3-5-7-21/h3-9,12-16,18,20,25H,10-11,17H2,1-2H3/q+1
InChIKeyMTACFCQQCZZBNW-UHFFFAOYSA-N
XLogP5.58
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.52
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium?
The IUPAC name of 1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium (CID 176809931) is 1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium.
What is the SMILES notation for 1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium?
The canonical SMILES for 1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium is Cc1ccc2c(c1)CCC(n1ccc3c[n+](C(C)c4ccccc4)ccc31)C2.
What is the InChIKey of 1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium?
The InChIKey is MTACFCQQCZZBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2/c1-19-8-9-23-17-25(11-10-22(23)16-19)28-15-12-24-18-27(14-13-26(24)28)20(2)21-6-4-3-5-7-21/h3-9,12-16,18,20,25H,10-11,17H2,1-2H3/q+1.
What are the key properties of 1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium?
1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium has a molecular weight of 367.52 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium is sourced from PubChem (CID 176809931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).