2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium

C31H21N2O2+ — CID 166570631

IUPAC2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium
SMILESCc1ccc2c(oc3cc4ccc5ccccc5c4cc32)c1-c1n2c(c[n+]1C)oc1ccccc12
InChIInChI=1S/C31H21N2O2/c1-18-11-14-22-24-16-23-20(13-12-19-7-3-4-8-21(19)23)15-27(24)35-30(22)29(18)31-32(2)17-28-33(31)25-9-5-6-10-26(25)34-28/h3-17H,1-2H3/q+1
InChIKeyMQJMYVJDZGRONN-UHFFFAOYSA-N
MW453.52 g/mol
LogP7.69
Rot. Bonds1

About 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium

2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium (PubChem CID 166570631) has the molecular formula C31H21N2O2+ and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium.

Molecular Properties

Compound Name2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium
PubChem CID166570631
Molecular FormulaC31H21N2O2+
Molecular Weight453.52 g/mol
Exact Mass453.16
IUPAC Name2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium
SMILESCc1ccc2c(oc3cc4ccc5ccccc5c4cc32)c1-c1n2c(c[n+]1C)oc1ccccc12
InChIInChI=1S/C31H21N2O2/c1-18-11-14-22-24-16-23-20(13-12-19-7-3-4-8-21(19)23)15-27(24)35-30(22)29(18)31-32(2)17-28-33(31)25-9-5-6-10-26(25)34-28/h3-17H,1-2H3/q+1
InChIKeyMQJMYVJDZGRONN-UHFFFAOYSA-N
XLogP7.69
TPSA34.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium
CID 166570692
1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
CID 159882265
7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine
CID 166570725
2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium
CID 166570575
20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene
CID 177124518
2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
CID 170517352
4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium
CID 167358172
5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene
CID 166570511
21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene
CID 176752937
11,14-dimethyl-22-oxa-4-aza-11-azonianonacyclo[19.15.0.03,19.04,12.05,10.013,18.023,36.025,34.028,33]hexatriaconta-1,3(19),5,7,9,11,13,15,17,20,23(36),24,26,28,30,32,34-heptadecaene
CID 176753007
1-dibenzofuran-3-yl-3-methyl-2-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)benzimidazol-3-ium
CID 169322329
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium
CID 167387895

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium?
The IUPAC name of 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium (CID 166570631) is 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium.
What is the SMILES notation for 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium?
The canonical SMILES for 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium is Cc1ccc2c(oc3cc4ccc5ccccc5c4cc32)c1-c1n2c(c[n+]1C)oc1ccccc12.
What is the InChIKey of 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium?
The InChIKey is MQJMYVJDZGRONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N2O2/c1-18-11-14-22-24-16-23-20(13-12-19-7-3-4-8-21(19)23)15-27(24)35-30(22)29(18)31-32(2)17-28-33(31)25-9-5-6-10-26(25)34-28/h3-17H,1-2H3/q+1.
What are the key properties of 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium?
2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium has a molecular weight of 453.52 g/mol, XLogP of 7.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium is sourced from PubChem (CID 166570631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).