6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium

C27H36N3O3+ — CID 177483210

About 6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium

6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium (PubChem CID 177483210) has the molecular formula C27H36N3O3+ and a molecular weight of 450.60 g/mol. Its IUPAC name is 6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium.

Molecular Properties

• Compound Name: 6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium
• PubChem CID: 177483210
• Molecular Formula: C27H36N3O3+
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.28
• IUPAC Name: 6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium
• SMILES: CC1(C)/C(=C\C=C2\C=C([N+](=O)[O-])C=CC2=O)N(CCCCCC[N+](C)(C)C)c2ccccc21
• InChI: InChI=1S/C27H36N3O3/c1-27(2)23-12-8-9-13-24(23)28(18-10-6-7-11-19-30(3,4)5)26(27)17-14-21-20-22(29(32)33)15-16-25(21)31/h8-9,12-17,20H,6-7,10-11,18-19H2,1-5H3/q+1/b21-14-,26-17+
• InChIKey: OKOUUSJIKQRTTA-ZTJKWIRZSA-N
• XLogP: 5.16
• TPSA: 63.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	5.16
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium?

The IUPAC name of 6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium (CID 177483210) is 6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium.

What is the SMILES notation for 6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium?

The canonical SMILES for 6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium is CC1(C)/C(=C\C=C2\C=C([N+](=O)[O-])C=CC2=O)N(CCCCCC[N+](C)(C)C)c2ccccc21.

What is the InChIKey of 6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium?

The InChIKey is OKOUUSJIKQRTTA-ZTJKWIRZSA-N. The full InChI is InChI=1S/C27H36N3O3/c1-27(2)23-12-8-9-13-24(23)28(18-10-6-7-11-19-30(3,4)5)26(27)17-14-21-20-22(29(32)33)15-16-25(21)31/h8-9,12-17,20H,6-7,10-11,18-19H2,1-5H3/q+1/b21-14-,26-17+.

What are the key properties of 6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium?

6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium has a molecular weight of 450.60 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium is sourced from PubChem (CID 177483210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).