(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

C46H59N2+ — CID 156792964

IUPAC(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
SMILESC=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
InChIInChI=1S/C46H59N2/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/h8,13-15,17-18,24-32,35H,1,3,9-12,16,19-23,33-34H2,2,4-7H3/q+1/b35-32-
InChIKeyHSBVFSHSLIRYCG-JCUPVDEDSA-N
MW639.99 g/mol
LogP10.45
Rot. Bonds14

About (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

(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 (PubChem CID 156792964) has the molecular formula C46H59N2+ and a molecular weight of 639.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156792964
Molecular FormulaC46H59N2+
Molecular Weight639.99 g/mol
Exact Mass639.47
IUPAC Name(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
SMILESC=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
InChIInChI=1S/C46H59N2/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/h8,13-15,17-18,24-32,35H,1,3,9-12,16,19-23,33-34H2,2,4-7H3/q+1/b35-32-
InChIKeyHSBVFSHSLIRYCG-JCUPVDEDSA-N
XLogP10.45
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.99
LogP ≤ 510.45
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 156792964) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is 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.
What is the InChIKey of (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?
The InChIKey is HSBVFSHSLIRYCG-JCUPVDEDSA-N. The full InChI is InChI=1S/C46H59N2/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/h8,13-15,17-18,24-32,35H,1,3,9-12,16,19-23,33-34H2,2,4-7H3/q+1/b35-32-.
What are the key properties of (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?
(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 has a molecular weight of 639.99 g/mol, XLogP of 10.45, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156792964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).