6-[(2Z)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate

C45H48N2O2 — CID 155905750

About 6-[(2Z)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate

6-[(2Z)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate (PubChem CID 155905750) has the molecular formula C45H48N2O2 and a molecular weight of 648.89 g/mol. Its IUPAC name is 6-[(2Z)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate.

Molecular Properties

• Compound Name: 6-[(2Z)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate
• PubChem CID: 155905750
• Molecular Formula: C45H48N2O2
• Molecular Weight: 648.89 g/mol
• Exact Mass: 648.37
• IUPAC Name: 6-[(2Z)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate
• SMILES: C[N+]1=C(/C=C/C2=C/C(=C/C=C3\N(CCCCCC(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C45H48N2O2/c1-44(2)39(46(5)37-25-23-33-16-8-10-18-35(33)42(37)44)27-21-31-14-13-15-32(30-31)22-28-40-45(3,4)43-36-19-11-9-17-34(36)24-26-38(43)47(40)29-12-6-7-20-41(48)49/h8-11,16-19,21-28,30H,6-7,12-15,20,29H2,1-5H3
• InChIKey: DIOYUGMHQUIXFB-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 46.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.89
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate?

The IUPAC name of 6-[(2Z)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate (CID 155905750) is 6-[(2Z)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate.

What is the SMILES notation for 6-[(2Z)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate?

The canonical SMILES for 6-[(2Z)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate is C[N+]1=C(/C=C/C2=C/C(=C/C=C3\N(CCCCCC(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 6-[(2Z)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate?

The InChIKey is DIOYUGMHQUIXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N2O2/c1-44(2)39(46(5)37-25-23-33-16-8-10-18-35(33)42(37)44)27-21-31-14-13-15-32(30-31)22-28-40-45(3,4)43-36-19-11-9-17-34(36)24-26-38(43)47(40)29-12-6-7-20-41(48)49/h8-11,16-19,21-28,30H,6-7,12-15,20,29H2,1-5H3.

What are the key properties of 6-[(2Z)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate?

6-[(2Z)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate has a molecular weight of 648.89 g/mol, XLogP of 9.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2Z)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate is sourced from PubChem (CID 155905750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).