[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium

C29H29N2O6+ — CID 123587163

About [6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium

[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium (PubChem CID 123587163) has the molecular formula C29H29N2O6+ and a molecular weight of 501.56 g/mol. Its IUPAC name is [6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium.

Molecular Properties

• Compound Name: [6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium
• PubChem CID: 123587163
• Molecular Formula: C29H29N2O6+
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.20
• IUPAC Name: [6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium
• SMILES: CO[N+](=O)c1cccc2c(-c3ccc4c5c(ccnc35)CCO4)c(C(OC(C)(C)C)C(=O)O)c(C)cc12
• InChI: InChI=1S/C29H28N2O6/c1-16-15-20-18(7-6-8-21(20)31(34)35-5)25(23(16)27(28(32)33)37-29(2,3)4)19-9-10-22-24-17(12-14-36-22)11-13-30-26(19)24/h6-11,13,15,27H,12,14H2,1-5H3/p+1
• InChIKey: OIIQBKJNOBIGAZ-UHFFFAOYSA-O
• XLogP: 6.21
• TPSA: 97.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium?

The IUPAC name of [6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium (CID 123587163) is [6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium.

What is the SMILES notation for [6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium?

The canonical SMILES for [6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium is CO[N+](=O)c1cccc2c(-c3ccc4c5c(ccnc35)CCO4)c(C(OC(C)(C)C)C(=O)O)c(C)cc12.

What is the InChIKey of [6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium?

The InChIKey is OIIQBKJNOBIGAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28N2O6/c1-16-15-20-18(7-6-8-21(20)31(34)35-5)25(23(16)27(28(32)33)37-29(2,3)4)19-9-10-22-24-17(12-14-36-22)11-13-30-26(19)24/h6-11,13,15,27H,12,14H2,1-5H3/p+1.

What are the key properties of [6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium?

[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium has a molecular weight of 501.56 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium is sourced from PubChem (CID 123587163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).