6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene

C31H36N+ — CID 123287436

IUPAC6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene
SMILESCCC1(C)c2cccc3c4c(c5ccc[n+](c5c23)C1(C)CC)C1CC2(C)C3(C)CC4(C)C123
InChIInChI=1S/C31H36N/c1-8-26(3)20-14-10-12-18-23(20)25-19(13-11-15-32(25)30(26,7)9-2)22-21-16-28(5)29(6)17-27(4,24(18)22)31(21,28)29/h10-15,21H,8-9,16-17H2,1-7H3/q+1
InChIKeyKKKTTYRKPKAQEA-UHFFFAOYSA-N
MW422.64 g/mol
LogP7.26
Rot. Bonds2

About 6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene

6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene (PubChem CID 123287436) has the molecular formula C31H36N+ and a molecular weight of 422.64 g/mol. Its IUPAC name is 6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene.

Molecular Properties

Compound Name6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene
PubChem CID123287436
Molecular FormulaC31H36N+
Molecular Weight422.64 g/mol
Exact Mass422.28
IUPAC Name6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene
SMILESCCC1(C)c2cccc3c4c(c5ccc[n+](c5c23)C1(C)CC)C1CC2(C)C3(C)CC4(C)C123
InChIInChI=1S/C31H36N/c1-8-26(3)20-14-10-12-18-23(20)25-19(13-11-15-32(25)30(26,7)9-2)22-21-16-28(5)29(6)17-27(4,24(18)22)31(21,28)29/h10-15,21H,8-9,16-17H2,1-7H3/q+1
InChIKeyKKKTTYRKPKAQEA-UHFFFAOYSA-N
XLogP7.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene 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

10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene
CID 123702295
9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene
CID 123490493
6-ethyl-6,7-dimethyl-7-propylbenzo[a]quinolizin-5-ium
CID 123837266
6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium
CID 123569412
2,3-diethyl-2,3,10-trimethyl-7,13-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene
CID 123873505
9-[2,6-bis(2-methylpropyl)phenyl]-12,13-diethyl-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,11(19),14,16-octaene
CID 123808521
6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one
CID 123998407
12,13-diethyl-12,13-dimethyl-14-azoniaheptacyclo[20.3.1.120,24.02,19.04,17.05,14.06,11]heptacosa-2(19),3,5(14),6,8,10,15,17-octaene
CID 123908540
9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene
CID 123938429
8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 91065456
12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium
CID 123584089
N-methyl-1-(2-methyl-2-naphthalen-1-ylcyclopropyl)methanamine
CID 62704010

Frequently Asked Questions

What is the IUPAC name of 6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene?
The IUPAC name of 6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene (CID 123287436) is 6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene.
What is the SMILES notation for 6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene?
The canonical SMILES for 6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene is CCC1(C)c2cccc3c4c(c5ccc[n+](c5c23)C1(C)CC)C1CC2(C)C3(C)CC4(C)C123.
What is the InChIKey of 6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene?
The InChIKey is KKKTTYRKPKAQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N/c1-8-26(3)20-14-10-12-18-23(20)25-19(13-11-15-32(25)30(26,7)9-2)22-21-16-28(5)29(6)17-27(4,24(18)22)31(21,28)29/h10-15,21H,8-9,16-17H2,1-7H3/q+1.
What are the key properties of 6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene?
6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene has a molecular weight of 422.64 g/mol, XLogP of 7.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene is sourced from PubChem (CID 123287436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).