22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene

C33H31N2+ — CID 166030344

IUPAC22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
SMILESCc1cc2c3ccccc3n3c4cc5cc(CC(C)(C)C)ccc5c5cc[n+](C)c(c(c1C)c23)c54
InChIInChI=1S/C33H31N2/c1-19-15-26-24-9-7-8-10-27(24)35-28-17-22-16-21(18-33(3,4)5)11-12-23(22)25-13-14-34(6)32(30(25)28)29(20(19)2)31(26)35/h7-17H,18H2,1-6H3/q+1
InChIKeyUSOHIXQDZIJOSD-UHFFFAOYSA-N
MW455.63 g/mol
LogP8.17
Rot. Bonds1

About 22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene

22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene (PubChem CID 166030344) has the molecular formula C33H31N2+ and a molecular weight of 455.63 g/mol. Its IUPAC name is 22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene.

Molecular Properties

Compound Name22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
PubChem CID166030344
Molecular FormulaC33H31N2+
Molecular Weight455.63 g/mol
Exact Mass455.25
IUPAC Name22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
SMILESCc1cc2c3ccccc3n3c4cc5cc(CC(C)(C)C)ccc5c5cc[n+](C)c(c(c1C)c23)c54
InChIInChI=1S/C33H31N2/c1-19-15-26-24-9-7-8-10-27(24)35-28-17-22-16-21(18-33(3,4)5)11-12-23(22)25-13-14-34(6)32(30(25)28)29(20(19)2)31(26)35/h7-17H,18H2,1-6H3/q+1
InChIKeyUSOHIXQDZIJOSD-UHFFFAOYSA-N
XLogP8.17
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene with MolForge

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Related Compounds

[6-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,14,16,18,20,22,24-tridecaen-23-yl]-trimethylsilane
CID 166030354
4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166030361
19-benzyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166030281
4-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170685092
19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166030236
10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170234253
4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene
CID 166029564
19-(cyclopentylmethyl)-6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166029376
[6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaen-19-yl]-trimethylgermane
CID 166030473
[4-(2,2-dimethylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaen-19-yl]-trimethylsilane
CID 170684512
19-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 170684883
20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170234129

Frequently Asked Questions

What is the IUPAC name of 22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene?
The IUPAC name of 22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene (CID 166030344) is 22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene.
What is the SMILES notation for 22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene?
The canonical SMILES for 22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene is Cc1cc2c3ccccc3n3c4cc5cc(CC(C)(C)C)ccc5c5cc[n+](C)c(c(c1C)c23)c54.
What is the InChIKey of 22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene?
The InChIKey is USOHIXQDZIJOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N2/c1-19-15-26-24-9-7-8-10-27(24)35-28-17-22-16-21(18-33(3,4)5)11-12-23(22)25-13-14-34(6)32(30(25)28)29(20(19)2)31(26)35/h7-17H,18H2,1-6H3/q+1.
What are the key properties of 22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene?
22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene has a molecular weight of 455.63 g/mol, XLogP of 8.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene is sourced from PubChem (CID 166030344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).