12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene

C35H48N3+ — CID 123980496

IUPAC12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene
SMILESCCC1(C)c2cccc3nc(C(C)(C)C)n4c5cc6c(cc5[n+](c4c23)C1(C)CC)C(C)(C)C(C)(C)C6(C)C
InChIInChI=1S/C35H48N3/c1-14-34(12)21-17-16-18-24-27(21)28-37(29(36-24)30(3,4)5)25-19-22-23(20-26(25)38(28)35(34,13)15-2)32(8,9)33(10,11)31(22,6)7/h16-20H,14-15H2,1-13H3/q+1
InChIKeyDPPNTPFUWQJWGA-UHFFFAOYSA-N
MW510.79 g/mol
LogP8.63
Rot. Bonds2

About 12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene

12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene (PubChem CID 123980496) has the molecular formula C35H48N3+ and a molecular weight of 510.79 g/mol. Its IUPAC name is 12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene.

Molecular Properties

Compound Name12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene
PubChem CID123980496
Molecular FormulaC35H48N3+
Molecular Weight510.79 g/mol
Exact Mass510.38
IUPAC Name12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene
SMILESCCC1(C)c2cccc3nc(C(C)(C)C)n4c5cc6c(cc5[n+](c4c23)C1(C)CC)C(C)(C)C(C)(C)C6(C)C
InChIInChI=1S/C35H48N3/c1-14-34(12)21-17-16-18-24-27(21)28-37(29(36-24)30(3,4)5)25-19-22-23(20-26(25)38(28)35(34,13)15-2)32(8,9)33(10,11)31(22,6)7/h16-20H,14-15H2,1-13H3/q+1
InChIKeyDPPNTPFUWQJWGA-UHFFFAOYSA-N
XLogP8.63
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.79
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene with MolForge

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Related Compounds

12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene
CID 147630734
16-bromo-13-tert-butyl-20,21-diethyl-20,21-dimethyl-12,14-diaza-1-azoniaheptacyclo[13.6.2.25,8.02,11.04,9.012,22.019,23]pentacosa-1(22),2(11),3,9,13,15,17,19(23)-octaene
CID 123813696
9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene
CID 123968217
9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene
CID 123263742
20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene
CID 123641624
16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene
CID 123542903
1-bromo-3-tert-butylimidazo[1,5-a]pyridin-5-amine
CID 83844677
15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene
CID 123902878
2-tert-butyl-1-(1-pyrimidin-2-ylazetidin-3-yl)benzimidazole
CID 146074608
CID 161026691
CID 161026691
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
18,19-diethyl-18,19-dimethyl-10,20-diaza-2-azoniahexacyclo[11.7.1.02,11.03,8.04,20.017,21]henicosa-1(21),2,4,6,8,10,12,14,16-nonaene
CID 91376175

Frequently Asked Questions

What is the IUPAC name of 12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene?
The IUPAC name of 12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene (CID 123980496) is 12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene.
What is the SMILES notation for 12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene?
The canonical SMILES for 12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene is CCC1(C)c2cccc3nc(C(C)(C)C)n4c5cc6c(cc5[n+](c4c23)C1(C)CC)C(C)(C)C(C)(C)C6(C)C.
What is the InChIKey of 12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene?
The InChIKey is DPPNTPFUWQJWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N3/c1-14-34(12)21-17-16-18-24-27(21)28-37(29(36-24)30(3,4)5)25-19-22-23(20-26(25)38(28)35(34,13)15-2)32(8,9)33(10,11)31(22,6)7/h16-20H,14-15H2,1-13H3/q+1.
What are the key properties of 12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene?
12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene has a molecular weight of 510.79 g/mol, XLogP of 8.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene is sourced from PubChem (CID 123980496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).