(2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole]

C30H34N3O3+ — CID 177468773

About (2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole]

(2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole] (PubChem CID 177468773) has the molecular formula C30H34N3O3+ and a molecular weight of 484.62 g/mol. Its IUPAC name is (2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole].

Molecular Properties

• Compound Name: (2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole]
• PubChem CID: 177468773
• Molecular Formula: C30H34N3O3+
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.26
• IUPAC Name: (2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole]
• SMILES: CCCCCCN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc([N+](=O)[O-])cc(C[n+]3ccccc3)c1O2
• InChI: InChI=1S/C30H34N3O3/c1-4-5-6-12-19-32-27-14-9-8-13-26(27)29(2,3)30(32)16-15-23-20-25(33(34)35)21-24(28(23)36-30)22-31-17-10-7-11-18-31/h7-11,13-18,20-21H,4-6,12,19,22H2,1-3H3/q+1/t30-/m0/s1
• InChIKey: CINZIZOMXRKJBG-PMERELPUSA-N
• XLogP: 6.41
• TPSA: 59.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole]?

The IUPAC name of (2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole] (CID 177468773) is (2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole].

What is the SMILES notation for (2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole]?

The canonical SMILES for (2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole] is CCCCCCN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc([N+](=O)[O-])cc(C[n+]3ccccc3)c1O2.

What is the InChIKey of (2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole]?

The InChIKey is CINZIZOMXRKJBG-PMERELPUSA-N. The full InChI is InChI=1S/C30H34N3O3/c1-4-5-6-12-19-32-27-14-9-8-13-26(27)29(2,3)30(32)16-15-23-20-25(33(34)35)21-24(28(23)36-30)22-31-17-10-7-11-18-31/h7-11,13-18,20-21H,4-6,12,19,22H2,1-3H3/q+1/t30-/m0/s1.

What are the key properties of (2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole]?

(2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole] has a molecular weight of 484.62 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole] is sourced from PubChem (CID 177468773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).