(4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate

C26H27ClN2O6 — CID 135450115

IUPAC(4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate
SMILESCC[n+]1c(/C=C2/C=C(C)c3cc4c5c(c3O2)CCCN5CCC4)oc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H27N2O2.ClHO4/c1-3-28-22-10-4-5-11-23(22)30-24(28)16-19-14-17(2)21-15-18-8-6-12-27-13-7-9-20(25(18)27)26(21)29-19;2-1(3,4)5/h4-5,10-11,14-16H,3,6-9,12-13H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHDONSOXDJOJHMD-UHFFFAOYSA-M
MW498.96 g/mol
LogP0.52
Rot. Bonds2

About (4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate

(4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate (PubChem CID 135450115) has the molecular formula C26H27ClN2O6 and a molecular weight of 498.96 g/mol. Its IUPAC name is (4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate.

Molecular Properties

Compound Name(4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate
PubChem CID135450115
Molecular FormulaC26H27ClN2O6
Molecular Weight498.96 g/mol
Exact Mass498.16
IUPAC Name(4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate
SMILESCC[n+]1c(/C=C2/C=C(C)c3cc4c5c(c3O2)CCCN5CCC4)oc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H27N2O2.ClHO4/c1-3-28-22-10-4-5-11-23(22)30-24(28)16-19-14-17(2)21-15-18-8-6-12-27-13-7-9-20(25(18)27)26(21)29-19;2-1(3,4)5/h4-5,10-11,14-16H,3,6-9,12-13H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHDONSOXDJOJHMD-UHFFFAOYSA-M
XLogP0.52
TPSA121.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile
CID 72594724
3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide
CID 135815816
5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane
CID 170621486
9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene
CID 122399128
2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 59809417
14-methyl-11-propyl-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4,9,11,13,16-heptaene
CID 174268892
2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid
CID 126707315
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;perchloric acid
CID 170845438
2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 162692221
methanesulfonate;methanesulfonyl chloride;16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 161044350
CID 123163434
CID 123163434
5-ethenyl-4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;methanol
CID 143192386

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate?
The IUPAC name of (4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate (CID 135450115) is (4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate.
What is the SMILES notation for (4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate?
The canonical SMILES for (4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate is CC[n+]1c(/C=C2/C=C(C)c3cc4c5c(c3O2)CCCN5CCC4)oc2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate?
The InChIKey is HDONSOXDJOJHMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27N2O2.ClHO4/c1-3-28-22-10-4-5-11-23(22)30-24(28)16-19-14-17(2)21-15-18-8-6-12-27-13-7-9-20(25(18)27)26(21)29-19;2-1(3,4)5/h4-5,10-11,14-16H,3,6-9,12-13H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of (4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate?
(4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate has a molecular weight of 498.96 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate is sourced from PubChem (CID 135450115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).