2-[5-[(S)-[4-(dimethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]ethyl N-naphthalen-1-ylcarbamate

C27H32N7O3+ — CID 6990936

About 2-[5-[(S)-[4-(dimethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]ethyl N-naphthalen-1-ylcarbamate

2-[5-[(S)-[4-(dimethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]ethyl N-naphthalen-1-ylcarbamate (PubChem CID 6990936) has the molecular formula C27H32N7O3+ and a molecular weight of 502.60 g/mol. Its IUPAC name is 2-[5-[(S)-[4-(dimethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]ethyl N-naphthalen-1-ylcarbamate.

Molecular Properties

• Compound Name: 2-[5-[(S)-[4-(dimethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]ethyl N-naphthalen-1-ylcarbamate
• PubChem CID: 6990936
• Molecular Formula: C27H32N7O3+
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.26
• IUPAC Name: 2-[5-[(S)-[4-(dimethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]ethyl N-naphthalen-1-ylcarbamate
• SMILES: CN(C)c1ccc([C@@H](c2nnnn2CCOC(=O)Nc2cccc3ccccc23)[NH+]2CCOCC2)cc1
• InChI: InChI=1S/C27H31N7O3/c1-32(2)22-12-10-21(11-13-22)25(33-14-17-36-18-15-33)26-29-30-31-34(26)16-19-37-27(35)28-24-9-5-7-20-6-3-4-8-23(20)24/h3-13,25H,14-19H2,1-2H3,(H,28,35)/p+1/t25-/m0/s1
• InChIKey: AGGPFTLBCLCTQV-VWLOTQADSA-O
• XLogP: 2.15
• TPSA: 98.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(S)-[4-(dimethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]ethyl N-naphthalen-1-ylcarbamate?

The IUPAC name of 2-[5-[(S)-[4-(dimethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]ethyl N-naphthalen-1-ylcarbamate (CID 6990936) is 2-[5-[(S)-[4-(dimethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]ethyl N-naphthalen-1-ylcarbamate.

What is the SMILES notation for 2-[5-[(S)-[4-(dimethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]ethyl N-naphthalen-1-ylcarbamate?

The canonical SMILES for 2-[5-[(S)-[4-(dimethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]ethyl N-naphthalen-1-ylcarbamate is CN(C)c1ccc([C@@H](c2nnnn2CCOC(=O)Nc2cccc3ccccc23)[NH+]2CCOCC2)cc1.

What is the InChIKey of 2-[5-[(S)-[4-(dimethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]ethyl N-naphthalen-1-ylcarbamate?

The InChIKey is AGGPFTLBCLCTQV-VWLOTQADSA-O. The full InChI is InChI=1S/C27H31N7O3/c1-32(2)22-12-10-21(11-13-22)25(33-14-17-36-18-15-33)26-29-30-31-34(26)16-19-37-27(35)28-24-9-5-7-20-6-3-4-8-23(20)24/h3-13,25H,14-19H2,1-2H3,(H,28,35)/p+1/t25-/m0/s1.

What are the key properties of 2-[5-[(S)-[4-(dimethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]ethyl N-naphthalen-1-ylcarbamate?

2-[5-[(S)-[4-(dimethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]ethyl N-naphthalen-1-ylcarbamate has a molecular weight of 502.60 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(S)-[4-(dimethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]ethyl N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 6990936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).