6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid

C85H92N4O4+2 — CID 161052805

IUPAC6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid
SMILESC[N+]1=C(C=CC2=CC(=CC=C3N(CCCCCC(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C45H48N2O2.C40H42N2O2/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;1-39(2)34(41(5)32-25-23-28-16-11-13-18-30(28)37(32)39)20-8-6-9-21-35-40(3,4)38-31-19-14-12-17-29(31)24-26-33(38)42(35)27-15-7-10-22-36(43)44/h8-11,16-19,21-28,30H,6-7,12-15,20,29H2,1-5H3;6,8-9,11-14,16-21,23-26H,7,10,15,22,27H2,1-5H3/p+2
InChIKeyUCIZXTKGWLAVFZ-UHFFFAOYSA-P
MW1233.69 g/mol
LogP20.36
Rot. Bonds18

About 6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid

6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid (PubChem CID 161052805) has the molecular formula C85H92N4O4+2 and a molecular weight of 1233.69 g/mol. Its IUPAC name is 6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid
PubChem CID161052805
Molecular FormulaC85H92N4O4+2
Molecular Weight1233.69 g/mol
Exact Mass1232.71
IUPAC Name6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid
SMILESC[N+]1=C(C=CC2=CC(=CC=C3N(CCCCCC(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C45H48N2O2.C40H42N2O2/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;1-39(2)34(41(5)32-25-23-28-16-11-13-18-30(28)37(32)39)20-8-6-9-21-35-40(3,4)38-31-19-14-12-17-29(31)24-26-33(38)42(35)27-15-7-10-22-36(43)44/h8-11,16-19,21-28,30H,6-7,12-15,20,29H2,1-5H3;6,8-9,11-14,16-21,23-26H,7,10,15,22,27H2,1-5H3/p+2
InChIKeyUCIZXTKGWLAVFZ-UHFFFAOYSA-P
XLogP20.36
TPSA87.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.69
LogP ≤ 520.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid?
The IUPAC name of 6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid (CID 161052805) is 6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid is C[N+]1=C(C=CC2=CC(=CC=C3N(CCCCCC(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid?
The InChIKey is UCIZXTKGWLAVFZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C45H48N2O2.C40H42N2O2/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;1-39(2)34(41(5)32-25-23-28-16-11-13-18-30(28)37(32)39)20-8-6-9-21-35-40(3,4)38-31-19-14-12-17-29(31)24-26-33(38)42(35)27-15-7-10-22-36(43)44/h8-11,16-19,21-28,30H,6-7,12-15,20,29H2,1-5H3;6,8-9,11-14,16-21,23-26H,7,10,15,22,27H2,1-5H3/p+2.
What are the key properties of 6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid?
6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid has a molecular weight of 1233.69 g/mol, XLogP of 20.36, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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]hexanoic acid;6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid is sourced from PubChem (CID 161052805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).