(Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium

C33H38N3O4+ — CID 11800582

About (Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium

(Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium (PubChem CID 11800582) has the molecular formula C33H38N3O4+ and a molecular weight of 540.68 g/mol. Its IUPAC name is (Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium.

Molecular Properties

• Compound Name: (Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium
• PubChem CID: 11800582
• Molecular Formula: C33H38N3O4+
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.29
• IUPAC Name: (Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium
• SMILES: CCCN(C(=O)/C([N+]#N)=C(\O)O[C@@H]1[C@H]2CC[C@@](C)([C@@H]1c1cccc3ccccc13)C2(C)C)c1ccc(OC)cc1
• InChI: InChI=1S/C33H37N3O4/c1-6-20-36(22-14-16-23(39-5)17-15-22)30(37)28(35-34)31(38)40-29-26-18-19-33(4,32(26,2)3)27(29)25-13-9-11-21-10-7-8-12-24(21)25/h7-17,26-27,29H,6,18-20H2,1-5H3/p+1/t26-,27-,29-,33+/m1/s1
• InChIKey: NWZKRTTWTDWNDF-XZBFLHROSA-O
• XLogP: 7.80
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium?

The IUPAC name of (Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium (CID 11800582) is (Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium.

What is the SMILES notation for (Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium?

The canonical SMILES for (Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium is CCCN(C(=O)/C([N+]#N)=C(\O)O[C@@H]1[C@H]2CC[C@@](C)([C@@H]1c1cccc3ccccc13)C2(C)C)c1ccc(OC)cc1.

What is the InChIKey of (Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium?

The InChIKey is NWZKRTTWTDWNDF-XZBFLHROSA-O. The full InChI is InChI=1S/C33H37N3O4/c1-6-20-36(22-14-16-23(39-5)17-15-22)30(37)28(35-34)31(38)40-29-26-18-19-33(4,32(26,2)3)27(29)25-13-9-11-21-10-7-8-12-24(21)25/h7-17,26-27,29H,6,18-20H2,1-5H3/p+1/t26-,27-,29-,33+/m1/s1.

What are the key properties of (Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium?

(Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium has a molecular weight of 540.68 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium is sourced from PubChem (CID 11800582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).