23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene

C30H26N+ — CID 158990658

IUPAC23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene
SMILESCc1ccc2c3c1C(C)(C)[n+]1ccccc1C3c1cc3c(cc1-2)Cc1ccccc1C3
InChIInChI=1S/C30H26N/c1-18-11-12-23-24-16-21-14-19-8-4-5-9-20(19)15-22(21)17-25(24)27-26-10-6-7-13-31(26)30(2,3)29(18)28(23)27/h4-13,16-17,27H,14-15H2,1-3H3/q+1
InChIKeyZIIWGSXKRAKMFY-UHFFFAOYSA-N
MW400.55 g/mol
LogP6.03
Rot. Bonds

About 23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene

23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene (PubChem CID 158990658) has the molecular formula C30H26N+ and a molecular weight of 400.55 g/mol. Its IUPAC name is 23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene.

Molecular Properties

Compound Name23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene
PubChem CID158990658
Molecular FormulaC30H26N+
Molecular Weight400.55 g/mol
Exact Mass400.21
IUPAC Name23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene
SMILESCc1ccc2c3c1C(C)(C)[n+]1ccccc1C3c1cc3c(cc1-2)Cc1ccccc1C3
InChIInChI=1S/C30H26N/c1-18-11-12-23-24-16-21-14-19-8-4-5-9-20(19)15-22(21)17-25(24)27-26-10-6-7-13-31(26)30(2,3)29(18)28(23)27/h4-13,16-17,27H,14-15H2,1-3H3/q+1
InChIKeyZIIWGSXKRAKMFY-UHFFFAOYSA-N
XLogP6.03
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene with MolForge

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Related Compounds

2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene
CID 159907565
ethane;2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene;19,21,21-trimethyl-22-azoniaheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene;19,21,21-trimethyl-22-azoniaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2(14),3,5,7,9,12,16(28),17,19,22,24,26-dodecaene;19,21,21-trimethyl-22-azoniaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22,24,26-dodecaene
CID 162249451
ethane;2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene;19,21,21-trimethyl-22-azoniaheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene;19,21,21-trimethyl-22-azoniaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22,24,26-dodecaene;21,21,23-trimethyl-20-azoniaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22,24,26-dodecaene;21,23,23-trimethyl-24-azoniaheptacyclo[14.11.1.02,15.03,12.05,10.017,22.024,28]octacosa-1(28),2(15),3(12),5,7,9,13,17,19,21,24,26-dodecaene
CID 163571818
ethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene)
CID 167587825
9,10-dihydroanthracene;methanamine
CID 123513741
5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24(35),25,27,29,31,33-hexadecaene;5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17(28),18,20,22,24,26-tridecaene;5,37-diazoniaundecacyclo[22.13.1.01,5.02,22.03,19.04,12.06,11.013,18.028,38.029,37.031,36]octatriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24(38),25,27,29(37),31,33,35-heptadecaene;ethane
CID 160951107
4,5-dimethyl-9H-fluorene
CID 14389533
undecacyclo[13.13.13.02,14.04,12.05,10.016,28.018,26.020,25.029,41.031,39.032,37]hentetraconta-2(14),3,5,7,9,12,16(28),17,20,22,24,26,29(41),30,32,34,36,39-octadecaene
CID 132604363
5-(9H-fluoren-2-yl)-3,3-dimethylthiomorpholine
CID 66229931
4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 160606641
2,30-diazonianonacyclo[15.13.1.11,11.02,10.03,8.021,31.022,30.024,29.015,32]dotriaconta-2(10),3,5,7,11,13,15(32),17(31),18,20,22(30),24,26,28-tetradecaene;ethane
CID 163924188
2,12,12-trimethyl-7H-indeno[1,2-a]fluorene
CID 142054010

Frequently Asked Questions

What is the IUPAC name of 23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene?
The IUPAC name of 23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene (CID 158990658) is 23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene.
What is the SMILES notation for 23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene?
The canonical SMILES for 23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene is Cc1ccc2c3c1C(C)(C)[n+]1ccccc1C3c1cc3c(cc1-2)Cc1ccccc1C3.
What is the InChIKey of 23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene?
The InChIKey is ZIIWGSXKRAKMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N/c1-18-11-12-23-24-16-21-14-19-8-4-5-9-20(19)15-22(21)17-25(24)27-26-10-6-7-13-31(26)30(2,3)29(18)28(23)27/h4-13,16-17,27H,14-15H2,1-3H3/q+1.
What are the key properties of 23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene?
23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene has a molecular weight of 400.55 g/mol, XLogP of 6.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 23,23,25-trimethyl-22-azoniaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2(15),3,6,8,10,13,17,19,21,24,26-dodecaene is sourced from PubChem (CID 158990658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).