1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid

C29H26N5O2+ — CID 91352811

IUPAC1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C[N+]5=CCC(C(=O)O)CC5)cc4)nc3n2n1
InChIInChI=1S/C29H25N5O2/c1-19-15-26-30-17-24-16-25(21-5-3-2-4-6-21)27(31-28(24)34(26)32-19)22-9-7-20(8-10-22)18-33-13-11-23(12-14-33)29(35)36/h2-10,13,15-17,23H,11-12,14,18H2,1H3/p+1
InChIKeyYQGJKCJWIPELCC-UHFFFAOYSA-O
MW476.56 g/mol
LogP5.00
Rot. Bonds5

About 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid

1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid (PubChem CID 91352811) has the molecular formula C29H26N5O2+ and a molecular weight of 476.56 g/mol. Its IUPAC name is 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid
PubChem CID91352811
Molecular FormulaC29H26N5O2+
Molecular Weight476.56 g/mol
Exact Mass476.21
IUPAC Name1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C[N+]5=CCC(C(=O)O)CC5)cc4)nc3n2n1
InChIInChI=1S/C29H25N5O2/c1-19-15-26-30-17-24-16-25(21-5-3-2-4-6-21)27(31-28(24)34(26)32-19)22-9-7-20(8-10-22)18-33-13-11-23(12-14-33)29(35)36/h2-10,13,15-17,23H,11-12,14,18H2,1H3/p+1
InChIKeyYQGJKCJWIPELCC-UHFFFAOYSA-O
XLogP5.00
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid?
The IUPAC name of 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid (CID 91352811) is 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C[N+]5=CCC(C(=O)O)CC5)cc4)nc3n2n1.
What is the InChIKey of 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid?
The InChIKey is YQGJKCJWIPELCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H25N5O2/c1-19-15-26-30-17-24-16-25(21-5-3-2-4-6-21)27(31-28(24)34(26)32-19)22-9-7-20(8-10-22)18-33-13-11-23(12-14-33)29(35)36/h2-10,13,15-17,23H,11-12,14,18H2,1H3/p+1.
What are the key properties of 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid?
1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid has a molecular weight of 476.56 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 91352811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).