(2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide

C31H30Br2N4O3 — CID 139095259

About (2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide

(2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide (PubChem CID 139095259) has the molecular formula C31H30Br2N4O3 and a molecular weight of 666.41 g/mol. Its IUPAC name is (2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide.

Molecular Properties

• Compound Name: (2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide
• PubChem CID: 139095259
• Molecular Formula: C31H30Br2N4O3
• Molecular Weight: 666.41 g/mol
• Exact Mass: 664.07
• IUPAC Name: (2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide
• SMILES: C[n+]1ccc(-c2cc[n+](CCN3c4ccccc4C(C)(C)[C@@]34C=Cc3cc([N+](=O)[O-])ccc3O4)cc2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C31H30N4O3.2BrH/c1-30(2)27-6-4-5-7-28(27)34(31(30)15-10-25-22-26(35(36)37)8-9-29(25)38-31)21-20-33-18-13-24(14-19-33)23-11-16-32(3)17-12-23;;/h4-19,22H,20-21H2,1-3H3;2*1H/q+2;;/p-2/t31-;;/m0../s1
• InChIKey: BMJWWVLGWSXEHO-ATQCJDTDSA-L
• XLogP: -1.02
• TPSA: 63.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.41
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide?

The IUPAC name of (2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide (CID 139095259) is (2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide.

What is the SMILES notation for (2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide?

The canonical SMILES for (2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide is C[n+]1ccc(-c2cc[n+](CCN3c4ccccc4C(C)(C)[C@@]34C=Cc3cc([N+](=O)[O-])ccc3O4)cc2)cc1.[Br-].[Br-].

What is the InChIKey of (2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide?

The InChIKey is BMJWWVLGWSXEHO-ATQCJDTDSA-L. The full InChI is InChI=1S/C31H30N4O3.2BrH/c1-30(2)27-6-4-5-7-28(27)34(31(30)15-10-25-22-26(35(36)37)8-9-29(25)38-31)21-20-33-18-13-24(14-19-33)23-11-16-32(3)17-12-23;;/h4-19,22H,20-21H2,1-3H3;2*1H/q+2;;/p-2/t31-;;/m0../s1.

What are the key properties of (2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide?

(2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide has a molecular weight of 666.41 g/mol, XLogP of -1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide is sourced from PubChem (CID 139095259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).