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

C32H39BrN3+ — CID 123813696

IUPAC16-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
SMILESCCC1(C)c2ccc(Br)c3nc(C(C)(C)C)n4c5cc6c(cc5[n+](c4c23)C1(C)CC)C1CCC6CC1
InChIInChI=1S/C32H39BrN3/c1-8-31(6)22-14-15-23(33)27-26(22)28-35(29(34-27)30(3,4)5)24-16-20-18-10-12-19(13-11-18)21(20)17-25(24)36(28)32(31,7)9-2/h14-19H,8-13H2,1-7H3/q+1
InChIKeyWPDFYKJRCCVXOM-UHFFFAOYSA-N
MW545.59 g/mol
LogP8.55
Rot. Bonds2

About 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

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 (PubChem CID 123813696) has the molecular formula C32H39BrN3+ and a molecular weight of 545.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-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
PubChem CID123813696
Molecular FormulaC32H39BrN3+
Molecular Weight545.59 g/mol
Exact Mass544.23
IUPAC Name16-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
SMILESCCC1(C)c2ccc(Br)c3nc(C(C)(C)C)n4c5cc6c(cc5[n+](c4c23)C1(C)CC)C1CCC6CC1
InChIInChI=1S/C32H39BrN3/c1-8-31(6)22-14-15-23(33)27-26(22)28-35(29(34-27)30(3,4)5)24-16-20-18-10-12-19(13-11-18)21(20)17-25(24)36(28)32(31,7)9-2/h14-19H,8-13H2,1-7H3/q+1
InChIKeyWPDFYKJRCCVXOM-UHFFFAOYSA-N
XLogP8.55
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(C)c2ccc(Br)c3nc(C(C)(C)C)n4c5cc6c(cc5[n+](c4c23)C1(C)CC)C1CCC6CC1.
What is the InChIKey of 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?
The InChIKey is WPDFYKJRCCVXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrN3/c1-8-31(6)22-14-15-23(33)27-26(22)28-35(29(34-27)30(3,4)5)24-16-20-18-10-12-19(13-11-18)21(20)17-25(24)36(28)32(31,7)9-2/h14-19H,8-13H2,1-7H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 545.59 g/mol, XLogP of 8.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123813696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).