2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide

C36H39Br3N6 — CID 11193641

IUPAC2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide
SMILESCc1c2c(C)c3c(C)c1C[n+]1ccc(cc1)NCc1cc(cc(c1)CNc1cc[n+](cc1)C3)CNc1cc[n+](cc1)C2.[Br-].[Br-].[Br-]
InChIInChI=1S/C36H36N6.3BrH/c1-25-34-22-40-10-4-31(5-11-40)37-19-28-16-29-18-30(17-28)21-39-33-8-14-42(15-9-33)24-36(26(34)2)27(3)35(25)23-41-12-6-32(7-13-41)38-20-29;;;/h4-18H,19-24H2,1-3H3;3*1H
InChIKeyVKIXLKPXXFMGFG-UHFFFAOYSA-N
MW795.46 g/mol
LogP-3.91
Rot. Bonds

About 2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide

2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide (PubChem CID 11193641) has the molecular formula C36H39Br3N6 and a molecular weight of 795.46 g/mol. Its IUPAC name is 2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide.

Molecular Properties

Compound Name2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide
PubChem CID11193641
Molecular FormulaC36H39Br3N6
Molecular Weight795.46 g/mol
Exact Mass792.08
IUPAC Name2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide
SMILESCc1c2c(C)c3c(C)c1C[n+]1ccc(cc1)NCc1cc(cc(c1)CNc1cc[n+](cc1)C3)CNc1cc[n+](cc1)C2.[Br-].[Br-].[Br-]
InChIInChI=1S/C36H36N6.3BrH/c1-25-34-22-40-10-4-31(5-11-40)37-19-28-16-29-18-30(17-28)21-39-33-8-14-42(15-9-33)24-36(26(34)2)27(3)35(25)23-41-12-6-32(7-13-41)38-20-29;;;/h4-18H,19-24H2,1-3H3;3*1H
InChIKeyVKIXLKPXXFMGFG-UHFFFAOYSA-N
XLogP-3.91
TPSA47.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500795.46
LogP ≤ 5-3.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide?
The IUPAC name of 2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide (CID 11193641) is 2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide.
What is the SMILES notation for 2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide?
The canonical SMILES for 2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide is Cc1c2c(C)c3c(C)c1C[n+]1ccc(cc1)NCc1cc(cc(c1)CNc1cc[n+](cc1)C3)CNc1cc[n+](cc1)C2.[Br-].[Br-].[Br-].
What is the InChIKey of 2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide?
The InChIKey is VKIXLKPXXFMGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6.3BrH/c1-25-34-22-40-10-4-31(5-11-40)37-19-28-16-29-18-30(17-28)21-39-33-8-14-42(15-9-33)24-36(26(34)2)27(3)35(25)23-41-12-6-32(7-13-41)38-20-29;;;/h4-18H,19-24H2,1-3H3;3*1H.
What are the key properties of 2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide?
2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide has a molecular weight of 795.46 g/mol, XLogP of -3.91, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,24,34-trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide is sourced from PubChem (CID 11193641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).