4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene

C26H21N2O+ — CID 176802320

IUPAC4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
SMILESCc1ccccc1-n1c(C)[n+](C)c2c3c(ccc4c5ccccc5oc43)ccc21
InChIInChI=1S/C26H21N2O/c1-16-8-4-6-10-21(16)28-17(2)27(3)25-22(28)15-13-18-12-14-20-19-9-5-7-11-23(19)29-26(20)24(18)25/h4-15H,1-3H3/q+1
InChIKeyWAUOOQPUEWOBSX-UHFFFAOYSA-N
MW377.47 g/mol
LogP6.12
Rot. Bonds1

About 4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene

4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene (PubChem CID 176802320) has the molecular formula C26H21N2O+ and a molecular weight of 377.47 g/mol. Its IUPAC name is 4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene.

Molecular Properties

Compound Name4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
PubChem CID176802320
Molecular FormulaC26H21N2O+
Molecular Weight377.47 g/mol
Exact Mass377.16
IUPAC Name4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
SMILESCc1ccccc1-n1c(C)[n+](C)c2c3c(ccc4c5ccccc5oc43)ccc21
InChIInChI=1S/C26H21N2O/c1-16-8-4-6-10-21(16)28-17(2)27(3)25-22(28)15-13-18-12-14-20-19-9-5-7-11-23(19)29-26(20)24(18)25/h4-15H,1-3H3/q+1
InChIKeyWAUOOQPUEWOBSX-UHFFFAOYSA-N
XLogP6.12
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene
CID 176802398
6,7-dimethyl-5-(2-methylphenyl)-19,23-dioxa-5-aza-7-azoniahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-1(13),2,4(8),6,9,11,14(22),15,17,20-decaene
CID 176802311
ethane;1-methyl-2-(2-methylphenyl)naphtho[1,2-b][1]benzofuran
CID 144645370
1,6-dimethyldibenzofuran;1,7-dimethyldibenzofuran;2,7-dimethyldibenzofuran;3,6-dimethyldibenzofuran;3,7-dimethyldibenzofuran;4,6-dimethyldibenzofuran;3-methyl-9-(2-methylphenyl)carbazole
CID 160915463
1-dibenzofuran-4-yl-2-ethylbenzimidazole
CID 118020061
3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium
CID 169309271
31-oxa-1,5-diazadodecacyclo[22.17.1.15,16.02,23.04,21.06,15.09,14.028,42.029,41.030,38.032,37.020,43]tritetraconta-2(23),3,6(15),7,9,11,13,16,18,20(43),21,24(42),25,27,29(41),30(38),32,34,36,39-icosaene
CID 162480140
17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene
CID 176802364
18-dibenzofuran-4-yl-5-ethenyl-6-methyl-3-oxa-18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.022,27]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene
CID 145373964
5-naphthalen-1-yl-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazole
CID 121343366
9-dibenzofuran-4-yl-23,23-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 122464597
carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 159261054

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene?
The IUPAC name of 4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene (CID 176802320) is 4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene.
What is the SMILES notation for 4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene?
The canonical SMILES for 4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene is Cc1ccccc1-n1c(C)[n+](C)c2c3c(ccc4c5ccccc5oc43)ccc21.
What is the InChIKey of 4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene?
The InChIKey is WAUOOQPUEWOBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N2O/c1-16-8-4-6-10-21(16)28-17(2)27(3)25-22(28)15-13-18-12-14-20-19-9-5-7-11-23(19)29-26(20)24(18)25/h4-15H,1-3H3/q+1.
What are the key properties of 4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene?
4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene has a molecular weight of 377.47 g/mol, XLogP of 6.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene is sourced from PubChem (CID 176802320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).