(6S)-6,9-diamino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]nonanoic acid

C35H49N5O7 — CID 175449668

About (6S)-6,9-diamino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]nonanoic acid

(6S)-6,9-diamino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]nonanoic acid (PubChem CID 175449668) has the molecular formula C35H49N5O7 and a molecular weight of 651.80 g/mol. Its IUPAC name is (6S)-6,9-diamino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]nonanoic acid.

Molecular Properties

• Compound Name: (6S)-6,9-diamino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]nonanoic acid
• PubChem CID: 175449668
• Molecular Formula: C35H49N5O7
• Molecular Weight: 651.80 g/mol
• Exact Mass: 651.36
• IUPAC Name: (6S)-6,9-diamino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]nonanoic acid
• SMILES: [N-]=[N+]=NCCOCCOCCOCCOCCOc1ccc(-c2ccc(C(CC[C@H](N)CCCN)CC(=O)O)cc2)c2ccccc12
• InChI: InChI=1S/C35H49N5O7/c36-15-3-4-30(37)12-11-29(26-35(41)42)27-7-9-28(10-8-27)31-13-14-34(33-6-2-1-5-32(31)33)47-25-24-46-23-22-45-21-20-44-19-18-43-17-16-39-40-38/h1-2,5-10,13-14,29-30H,3-4,11-12,15-26,36-37H2,(H,41,42)/t29?,30-/m1/s1
• InChIKey: ONLAQSYCSMQZKZ-BDCODIICSA-N
• XLogP: 5.67
• TPSA: 184.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6,9-diamino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]nonanoic acid?

The IUPAC name of (6S)-6,9-diamino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]nonanoic acid (CID 175449668) is (6S)-6,9-diamino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]nonanoic acid.

What is the SMILES notation for (6S)-6,9-diamino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]nonanoic acid?

The canonical SMILES for (6S)-6,9-diamino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]nonanoic acid is [N-]=[N+]=NCCOCCOCCOCCOCCOc1ccc(-c2ccc(C(CC[C@H](N)CCCN)CC(=O)O)cc2)c2ccccc12.

What is the InChIKey of (6S)-6,9-diamino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]nonanoic acid?

The InChIKey is ONLAQSYCSMQZKZ-BDCODIICSA-N. The full InChI is InChI=1S/C35H49N5O7/c36-15-3-4-30(37)12-11-29(26-35(41)42)27-7-9-28(10-8-27)31-13-14-34(33-6-2-1-5-32(31)33)47-25-24-46-23-22-45-21-20-44-19-18-43-17-16-39-40-38/h1-2,5-10,13-14,29-30H,3-4,11-12,15-26,36-37H2,(H,41,42)/t29?,30-/m1/s1.

What are the key properties of (6S)-6,9-diamino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]nonanoic acid?

(6S)-6,9-diamino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]nonanoic acid has a molecular weight of 651.80 g/mol, XLogP of 5.67, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6,9-diamino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]nonanoic acid is sourced from PubChem (CID 175449668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).