2-[1,1-dimethyl-2-[2-[3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylethanamine

C43H48N3+ — CID 174059235

About 2-[1,1-dimethyl-2-[2-[3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylethanamine

2-[1,1-dimethyl-2-[2-[3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylethanamine (PubChem CID 174059235) has the molecular formula C43H48N3+ and a molecular weight of 606.88 g/mol. Its IUPAC name is 2-[1,1-dimethyl-2-[2-[3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[1,1-dimethyl-2-[2-[3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylethanamine
• PubChem CID: 174059235
• Molecular Formula: C43H48N3+
• Molecular Weight: 606.88 g/mol
• Exact Mass: 606.38
• IUPAC Name: 2-[1,1-dimethyl-2-[2-[3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylethanamine
• SMILES: CN(C)CCN1C(=CC=C2C=C(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C43H48N3/c1-42(2)38(45(7)36-23-21-32-15-8-10-17-34(32)40(36)42)25-19-30-13-12-14-31(29-30)20-26-39-43(3,4)41-35-18-11-9-16-33(35)22-24-37(41)46(39)28-27-44(5)6/h8-11,15-26,29H,12-14,27-28H2,1-7H3/q+1
• InChIKey: XOJGTUOACFPDGR-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 9.49 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.88
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dimethyl-2-[2-[3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylethanamine?

The IUPAC name of 2-[1,1-dimethyl-2-[2-[3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylethanamine (CID 174059235) is 2-[1,1-dimethyl-2-[2-[3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[1,1-dimethyl-2-[2-[3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylethanamine?

The canonical SMILES for 2-[1,1-dimethyl-2-[2-[3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylethanamine is CN(C)CCN1C(=CC=C2C=C(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 2-[1,1-dimethyl-2-[2-[3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylethanamine?

The InChIKey is XOJGTUOACFPDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N3/c1-42(2)38(45(7)36-23-21-32-15-8-10-17-34(32)40(36)42)25-19-30-13-12-14-31(29-30)20-26-39-43(3,4)41-35-18-11-9-16-33(35)22-24-37(41)46(39)28-27-44(5)6/h8-11,15-26,29H,12-14,27-28H2,1-7H3/q+1.

What are the key properties of 2-[1,1-dimethyl-2-[2-[3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylethanamine?

2-[1,1-dimethyl-2-[2-[3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylethanamine has a molecular weight of 606.88 g/mol, XLogP of 9.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,1-dimethyl-2-[2-[3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 174059235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).