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

C28H21N2O2+ — CID 176802311

IUPAC6,7-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
SMILESCc1ccccc1-n1c(C)[n+](C)c2cc3ccc4c5cc6ccoc6cc5oc4c3cc21
InChIInChI=1S/C28H21N2O2/c1-16-6-4-5-7-23(16)30-17(2)29(3)24-13-18-8-9-20-22-12-19-10-11-31-26(19)15-27(22)32-28(20)21(18)14-25(24)30/h4-15H,1-3H3/q+1
InChIKeyXVAUBUNAFYFRJR-UHFFFAOYSA-N
MW417.49 g/mol
LogP6.87
Rot. Bonds1

About 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

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 (PubChem CID 176802311) has the molecular formula C28H21N2O2+ and a molecular weight of 417.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,7-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
PubChem CID176802311
Molecular FormulaC28H21N2O2+
Molecular Weight417.49 g/mol
Exact Mass417.16
IUPAC Name6,7-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
SMILESCc1ccccc1-n1c(C)[n+](C)c2cc3ccc4c5cc6ccoc6cc5oc4c3cc21
InChIInChI=1S/C28H21N2O2/c1-16-6-4-5-7-23(16)30-17(2)29(3)24-13-18-8-9-20-22-12-19-10-11-31-26(19)15-27(22)32-28(20)21(18)14-25(24)30/h4-15H,1-3H3/q+1
InChIKeyXVAUBUNAFYFRJR-UHFFFAOYSA-N
XLogP6.87
TPSA35.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene
CID 176802366
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
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
5-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaenyl)-1,2-dimethyl-3-(2-methylphenyl)benzimidazol-1-ium
CID 171043773
3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium
CID 169309271
1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium
CID 171043630
8-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran
CID 176743779
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
1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium
CID 176787861
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
14-methyl-13-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 140871315
22-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 126621638

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-n1c(C)[n+](C)c2cc3ccc4c5cc6ccoc6cc5oc4c3cc21.
What is the InChIKey of 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?
The InChIKey is XVAUBUNAFYFRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N2O2/c1-16-6-4-5-7-23(16)30-17(2)29(3)24-13-18-8-9-20-22-12-19-10-11-31-26(19)15-27(22)32-28(20)21(18)14-25(24)30/h4-15H,1-3H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 417.49 g/mol, XLogP of 6.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176802311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).