1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate

C45H46N4O3 — CID 58709283

IUPAC1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate
SMILESCN1C(=O)C(C2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)C([O-])N(C)C1=O
InChIInChI=1S/C45H46N4O3/c1-44(2)35(46(5)33-23-19-27-13-9-11-15-31(27)39(33)44)25-21-29-17-18-30(37(29)38-41(50)48(7)43(52)49(8)42(38)51)22-26-36-45(3,4)40-32-16-12-10-14-28(32)20-24-34(40)47(36)6/h9-16,19-26,38,41H,17-18H2,1-8H3
InChIKeyCCHJMAGZDSUERS-UHFFFAOYSA-N
MW690.89 g/mol
LogP7.71
Rot. Bonds4

About 1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate

1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate (PubChem CID 58709283) has the molecular formula C45H46N4O3 and a molecular weight of 690.89 g/mol. Its IUPAC name is 1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate.

Molecular Properties

Compound Name1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate
PubChem CID58709283
Molecular FormulaC45H46N4O3
Molecular Weight690.89 g/mol
Exact Mass690.36
IUPAC Name1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate
SMILESCN1C(=O)C(C2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)C([O-])N(C)C1=O
InChIInChI=1S/C45H46N4O3/c1-44(2)35(46(5)33-23-19-27-13-9-11-15-31(27)39(33)44)25-21-29-17-18-30(37(29)38-41(50)48(7)43(52)49(8)42(38)51)22-26-36-45(3,4)40-32-16-12-10-14-28(32)20-24-34(40)47(36)6/h9-16,19-26,38,41H,17-18H2,1-8H3
InChIKeyCCHJMAGZDSUERS-UHFFFAOYSA-N
XLogP7.71
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate with MolForge

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Related Compounds

(5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol
CID 123192361
(2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate
CID 15476172
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
CID 43833419
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid
CID 43833430
2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole chloride
CID 73011088
1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one
CID 135996729
4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol
CID 162310579
1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole
CID 59676449
2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid
CID 91869516
2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole
CID 74058293
(2E)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole chloride
CID 167312755
3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid
CID 89339180

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate?
The IUPAC name of 1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate (CID 58709283) is 1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate.
What is the SMILES notation for 1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate?
The canonical SMILES for 1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate is CN1C(=O)C(C2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)C([O-])N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate?
The InChIKey is CCHJMAGZDSUERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N4O3/c1-44(2)35(46(5)33-23-19-27-13-9-11-15-31(27)39(33)44)25-21-29-17-18-30(37(29)38-41(50)48(7)43(52)49(8)42(38)51)22-26-36-45(3,4)40-32-16-12-10-14-28(32)20-24-34(40)47(36)6/h9-16,19-26,38,41H,17-18H2,1-8H3.
What are the key properties of 1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate?
1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate has a molecular weight of 690.89 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate is sourced from PubChem (CID 58709283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).