7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene

C29H27N2+ — CID 159085700

IUPAC7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
SMILESCc1cc(C)c(C)c(-c2c3c(cc[n+]2C)-c2nc4c(cc2C3)-c2c(C)cccc2C4)c1
InChIInChI=1S/C29H27N2/c1-16-11-18(3)19(4)23(12-16)29-24-13-21-14-25-26(15-20-8-6-7-17(2)27(20)25)30-28(21)22(24)9-10-31(29)5/h6-12,14H,13,15H2,1-5H3/q+1
InChIKeyBTWOPTAPMXXETP-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.95
Rot. Bonds1

About 7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene

7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene (PubChem CID 159085700) has the molecular formula C29H27N2+ and a molecular weight of 403.55 g/mol. Its IUPAC name is 7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
PubChem CID159085700
Molecular FormulaC29H27N2+
Molecular Weight403.55 g/mol
Exact Mass403.22
IUPAC Name7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
SMILESCc1cc(C)c(C)c(-c2c3c(cc[n+]2C)-c2nc4c(cc2C3)-c2c(C)cccc2C4)c1
InChIInChI=1S/C29H27N2/c1-16-11-18(3)19(4)23(12-16)29-24-13-21-14-25-26(15-20-8-6-7-17(2)27(20)25)30-28(21)22(24)9-10-31(29)5/h6-12,14H,13,15H2,1-5H3/q+1
InChIKeyBTWOPTAPMXXETP-UHFFFAOYSA-N
XLogP5.95
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene with MolForge

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Related Compounds

7,19-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 158883269
3,5-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-3-ium
CID 157469544
6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
CID 160811505
7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
CID 159757647
6,15-dimethyl-12-(trifluoromethyl)-5-(2,3,5-trimethylphenyl)-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14,16,18-nonaene;6,16-dimethyl-12-(trifluoromethyl)-5-(2,3,5-trimethylphenyl)-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene;6,17-dimethyl-12-(trifluoromethyl)-5-(2,3,5-trimethylphenyl)-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene;6,18-dimethyl-12-(trifluoromethyl)-5-(2,3,5-trimethylphenyl)-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14,16,18-nonaene
CID 161024591
6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene;6,8,16-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene;6,8,17-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene;6,8,18-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
CID 160811503
5-methyl-6-(2,3,5-trimethylphenyl)-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 157214923
5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
CID 140889657
6-cyclopentyl-4-(2,5-dimethylphenyl)-3-methyl-5H-indeno[1,2-d]pyrimidin-3-ium;6-(2,5-dimethylphenyl)-5,11-dimethyl-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;6-(2,5-dimethylphenyl)-5-methyl-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;6-(2,5-dimethylphenyl)-5-methyl-11-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-(2,5-dimethylphenyl)-11-methyl-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-(2,5-dimethylphenyl)-11-methyl-4-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-methyl-4-(2,3,5-trimethylphenyl)-5H-indeno[1,2-d]pyrimidin-3-ium
CID 157463699
triethyl-[3-methyl-4-(2,3,5-trimethylphenyl)benzo[f]isoquinolin-3-ium-8-yl]silane
CID 166015601
6-methyl-7-(2,3,5-trimethylphenyl)furo[2,3-c]pyridin-6-ium
CID 166501216
1,3,4,5-tetramethyl-9H-fluorene
CID 158222365

Frequently Asked Questions

What is the IUPAC name of 7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?
The IUPAC name of 7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene (CID 159085700) is 7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene.
What is the SMILES notation for 7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?
The canonical SMILES for 7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene is Cc1cc(C)c(C)c(-c2c3c(cc[n+]2C)-c2nc4c(cc2C3)-c2c(C)cccc2C4)c1.
What is the InChIKey of 7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?
The InChIKey is BTWOPTAPMXXETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2/c1-16-11-18(3)19(4)23(12-16)29-24-13-21-14-25-26(15-20-8-6-7-17(2)27(20)25)30-28(21)22(24)9-10-31(29)5/h6-12,14H,13,15H2,1-5H3/q+1.
What are the key properties of 7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?
7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene has a molecular weight of 403.55 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15-dimethyl-8-(2,3,5-trimethylphenyl)-2-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 159085700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).