[(7S)-10-[(2,3-dimethoxyphenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium

C29H35N2O6+ — CID 6575110

About [(7S)-10-[(2,3-dimethoxyphenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium

[(7S)-10-[(2,3-dimethoxyphenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium (PubChem CID 6575110) has the molecular formula C29H35N2O6+ and a molecular weight of 507.61 g/mol. Its IUPAC name is [(7S)-10-[(2,3-dimethoxyphenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium.

Molecular Properties

• Compound Name: [(7S)-10-[(2,3-dimethoxyphenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium
• PubChem CID: 6575110
• Molecular Formula: C29H35N2O6+
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.25
• IUPAC Name: [(7S)-10-[(2,3-dimethoxyphenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium
• SMILES: C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCc3cccc(OC)c3OC)c(=O)cc21
• InChI: InChI=1S/C29H34N2O6/c1-30-21-12-10-17-14-25(34-3)28(36-5)29(37-6)26(17)19-11-13-22(23(32)15-20(19)21)31-16-18-8-7-9-24(33-2)27(18)35-4/h7-9,11,13-15,21,30H,10,12,16H2,1-6H3,(H,31,32)/p+1/t21-/m0/s1
• InChIKey: RSQVAKQWISDOJT-NRFANRHFSA-O
• XLogP: 3.55
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(7S)-10-[(2,3-dimethoxyphenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium?

The IUPAC name of [(7S)-10-[(2,3-dimethoxyphenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium (CID 6575110) is [(7S)-10-[(2,3-dimethoxyphenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium.

What is the SMILES notation for [(7S)-10-[(2,3-dimethoxyphenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium?

The canonical SMILES for [(7S)-10-[(2,3-dimethoxyphenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium is C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCc3cccc(OC)c3OC)c(=O)cc21.

What is the InChIKey of [(7S)-10-[(2,3-dimethoxyphenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium?

The InChIKey is RSQVAKQWISDOJT-NRFANRHFSA-O. The full InChI is InChI=1S/C29H34N2O6/c1-30-21-12-10-17-14-25(34-3)28(36-5)29(37-6)26(17)19-11-13-22(23(32)15-20(19)21)31-16-18-8-7-9-24(33-2)27(18)35-4/h7-9,11,13-15,21,30H,10,12,16H2,1-6H3,(H,31,32)/p+1/t21-/m0/s1.

What are the key properties of [(7S)-10-[(2,3-dimethoxyphenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium?

[(7S)-10-[(2,3-dimethoxyphenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium has a molecular weight of 507.61 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-10-[(2,3-dimethoxyphenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium is sourced from PubChem (CID 6575110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).