ethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane

C55H83N2+ — CID 156792963

IUPACethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane
SMILESC=C.C=CCCCCC[N+]1=C(\C=C\C=C\C=C\C=C2/N(CCCCC)c3ccc4c(c3C2(C)C)=CCCC=4)C(C)(C)C(=C)C2=CCC=C2/C=C\1.CC.CC.CCC
InChIInChI=1S/C46H59N2.C3H8.2C2H6.C2H4/c1-8-10-12-16-22-33-47-35-32-38-25-23-27-39(38)36(3)45(4,5)42(47)28-17-14-13-15-18-29-43-46(6,7)44-40-26-20-19-24-37(40)30-31-41(44)48(43)34-21-11-9-2;1-3-2;3*1-2/h8,13-15,17-18,24-32,35H,1,3,9-12,16,19-23,33-34H2,2,4-7H3;3H2,1-2H3;2*1-2H3;1-2H2/q+1;;;;/b35-32-;;;;
InChIKeyXCPHYJFEAAFFIV-NPFRIUAPSA-N
MW772.28 g/mol
LogP14.72
Rot. Bonds14

About ethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane

ethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane (PubChem CID 156792963) has the molecular formula C55H83N2+ and a molecular weight of 772.28 g/mol. Its IUPAC name is ethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane.

Molecular Properties

Compound Nameethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane
PubChem CID156792963
Molecular FormulaC55H83N2+
Molecular Weight772.28 g/mol
Exact Mass771.66
IUPAC Nameethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane
SMILESC=C.C=CCCCCC[N+]1=C(\C=C\C=C\C=C\C=C2/N(CCCCC)c3ccc4c(c3C2(C)C)=CCCC=4)C(C)(C)C(=C)C2=CCC=C2/C=C\1.CC.CC.CCC
InChIInChI=1S/C46H59N2.C3H8.2C2H6.C2H4/c1-8-10-12-16-22-33-47-35-32-38-25-23-27-39(38)36(3)45(4,5)42(47)28-17-14-13-15-18-29-43-46(6,7)44-40-26-20-19-24-37(40)30-31-41(44)48(43)34-21-11-9-2;1-3-2;3*1-2/h8,13-15,17-18,24-32,35H,1,3,9-12,16,19-23,33-34H2,2,4-7H3;3H2,1-2H3;2*1-2H3;1-2H2/q+1;;;;/b35-32-;;;;
InChIKeyXCPHYJFEAAFFIV-NPFRIUAPSA-N
XLogP14.72
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.28
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 58779901
CID 58779901
CID 72421575
CID 72421575
CID 87428651
CID 87428651
CID 91403232
CID 91403232
CID 123681016
CID 123681016
CID 123791509
CID 123791509
CID 156792969
CID 156792969
CID 156792971
CID 156792971
CID 164599870
CID 164599870
CID 171840864
CID 171840864
CID 178053041
CID 178053041
CID 179107166
CID 179107166

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane?
The IUPAC name of ethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane (CID 156792963) is ethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane.
What is the SMILES notation for ethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane?
The canonical SMILES for ethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane is C=C.C=CCCCCC[N+]1=C(\C=C\C=C\C=C\C=C2/N(CCCCC)c3ccc4c(c3C2(C)C)=CCCC=4)C(C)(C)C(=C)C2=CCC=C2/C=C\1.CC.CC.CCC.
What is the InChIKey of ethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane?
The InChIKey is XCPHYJFEAAFFIV-NPFRIUAPSA-N. The full InChI is InChI=1S/C46H59N2.C3H8.2C2H6.C2H4/c1-8-10-12-16-22-33-47-35-32-38-25-23-27-39(38)36(3)45(4,5)42(47)28-17-14-13-15-18-29-43-46(6,7)44-40-26-20-19-24-37(40)30-31-41(44)48(43)34-21-11-9-2;1-3-2;3*1-2/h8,13-15,17-18,24-32,35H,1,3,9-12,16,19-23,33-34H2,2,4-7H3;3H2,1-2H3;2*1-2H3;1-2H2/q+1;;;;/b35-32-;;;;.
What are the key properties of ethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane?
ethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane has a molecular weight of 772.28 g/mol, XLogP of 14.72, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(2Z)-2-[(2E,4E,6E)-7-[(1Z)-3-hept-6-enyl-5,5-dimethyl-6-methylidene-8H-cyclopenta[d]azocin-3-ium-4-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-pentyl-7,8-dihydrobenzo[e]indole;propane is sourced from PubChem (CID 156792963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).