(4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one

C50H57N2O4+ — CID 169488197

IUPAC(4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one
SMILESCCCCCCCCn1/c(=C/C2=C(O)/C(=C\C3=[N+](CCCCCCCC)c4cc5c(c6cccc3c46)OC(C)C5)C2=O)c2cccc3c4c(cc1c32)CC(C)O4
InChIInChI=1S/C50H56N2O4/c1-5-7-9-11-13-15-23-51-41(35-19-17-21-37-45(35)43(51)27-33-25-31(3)55-49(33)37)29-39-47(53)40(48(39)54)30-42-36-20-18-22-38-46(36)44(28-34-26-32(4)56-50(34)38)52(42)24-16-14-12-10-8-6-2/h17-22,27-32H,5-16,23-26H2,1-4H3/p+1
InChIKeyJQLLRIONTMCXRS-UHFFFAOYSA-O
MW750.02 g/mol
LogP11.28
Rot. Bonds16

About (4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one

(4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one (PubChem CID 169488197) has the molecular formula C50H57N2O4+ and a molecular weight of 750.02 g/mol. Its IUPAC name is (4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one
PubChem CID169488197
Molecular FormulaC50H57N2O4+
Molecular Weight750.02 g/mol
Exact Mass749.43
IUPAC Name(4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one
SMILESCCCCCCCCn1/c(=C/C2=C(O)/C(=C\C3=[N+](CCCCCCCC)c4cc5c(c6cccc3c46)OC(C)C5)C2=O)c2cccc3c4c(cc1c32)CC(C)O4
InChIInChI=1S/C50H56N2O4/c1-5-7-9-11-13-15-23-51-41(35-19-17-21-37-45(35)43(51)27-33-25-31(3)55-49(33)37)29-39-47(53)40(48(39)54)30-42-36-20-18-22-38-46(36)44(28-34-26-32(4)56-50(34)38)52(42)24-16-14-12-10-8-6-2/h17-22,27-32H,5-16,23-26H2,1-4H3/p+1
InChIKeyJQLLRIONTMCXRS-UHFFFAOYSA-O
XLogP11.28
TPSA63.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.02
LogP ≤ 511.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one with MolForge

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Related Compounds

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5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
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(4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
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4-[(3-decylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-decyl-1,3-thiazolidin-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
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(2E)-2-[(2Z)-2-[2-(4-methylphenyl)sulfanyl-3-[(E)-2-(1-octylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-octylbenzo[cd]indole
CID 177419975
(2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole
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(2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate
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2-[(E)-(5-chloro-3-decyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxy-4-[(1-octylquinolin-1-ium-4-yl)methylidene]cyclobut-2-en-1-one
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2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione
CID 167674189

Frequently Asked Questions

What is the IUPAC name of (4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one?
The IUPAC name of (4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one (CID 169488197) is (4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one.
What is the SMILES notation for (4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one?
The canonical SMILES for (4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one is CCCCCCCCn1/c(=C/C2=C(O)/C(=C\C3=[N+](CCCCCCCC)c4cc5c(c6cccc3c46)OC(C)C5)C2=O)c2cccc3c4c(cc1c32)CC(C)O4.
What is the InChIKey of (4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one?
The InChIKey is JQLLRIONTMCXRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H56N2O4/c1-5-7-9-11-13-15-23-51-41(35-19-17-21-37-45(35)43(51)27-33-25-31(3)55-49(33)37)29-39-47(53)40(48(39)54)30-42-36-20-18-22-38-46(36)44(28-34-26-32(4)56-50(34)38)52(42)24-16-14-12-10-8-6-2/h17-22,27-32H,5-16,23-26H2,1-4H3/p+1.
What are the key properties of (4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one?
(4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one has a molecular weight of 750.02 g/mol, XLogP of 11.28, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 169488197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).