14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride

C40H46Cl2N4O2 — CID 135501239

IUPAC14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride
SMILESCc1cc2ncc3cc(C(C)(C)C)cc(cnc4cc(C)c(C)cc4[nH+]cc4cc(C(C)(C)C)cc(c[nH+]c2cc1C)c4O)c3O.[Cl-].[Cl-]
InChIInChI=1S/C40H44N4O2.2ClH/c1-23-11-33-34(12-24(23)2)42-20-28-16-32(40(8,9)10)18-30(38(28)46)22-44-36-14-26(4)25(3)13-35(36)43-21-29-17-31(39(5,6)7)15-27(19-41-33)37(29)45;;/h11-22,45-46H,1-10H3;2*1H/b41-19-,42-20+,43-21+,44-22-;;
InChIKeyKMIOBKDNFGJAGO-FSUCCLOXSA-N
MW685.74 g/mol
LogP2.78
Rot. Bonds

About 14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride

14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride (PubChem CID 135501239) has the molecular formula C40H46Cl2N4O2 and a molecular weight of 685.74 g/mol. Its IUPAC name is 14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride.

Molecular Properties

Compound Name14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride
PubChem CID135501239
Molecular FormulaC40H46Cl2N4O2
Molecular Weight685.74 g/mol
Exact Mass684.30
IUPAC Name14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride
SMILESCc1cc2ncc3cc(C(C)(C)C)cc(cnc4cc(C)c(C)cc4[nH+]cc4cc(C(C)(C)C)cc(c[nH+]c2cc1C)c4O)c3O.[Cl-].[Cl-]
InChIInChI=1S/C40H44N4O2.2ClH/c1-23-11-33-34(12-24(23)2)42-20-28-16-32(40(8,9)10)18-30(38(28)46)22-44-36-14-26(4)25(3)13-35(36)43-21-29-17-31(39(5,6)7)15-27(19-41-33)37(29)45;;/h11-22,45-46H,1-10H3;2*1H/b41-19-,42-20+,43-21+,44-22-;;
InChIKeyKMIOBKDNFGJAGO-FSUCCLOXSA-N
XLogP2.78
TPSA94.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.74
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride?
The IUPAC name of 14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride (CID 135501239) is 14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride.
What is the SMILES notation for 14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride?
The canonical SMILES for 14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride is Cc1cc2ncc3cc(C(C)(C)C)cc(cnc4cc(C)c(C)cc4[nH+]cc4cc(C(C)(C)C)cc(c[nH+]c2cc1C)c4O)c3O.[Cl-].[Cl-].
What is the InChIKey of 14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride?
The InChIKey is KMIOBKDNFGJAGO-FSUCCLOXSA-N. The full InChI is InChI=1S/C40H44N4O2.2ClH/c1-23-11-33-34(12-24(23)2)42-20-28-16-32(40(8,9)10)18-30(38(28)46)22-44-36-14-26(4)25(3)13-35(36)43-21-29-17-31(39(5,6)7)15-27(19-41-33)37(29)45;;/h11-22,45-46H,1-10H3;2*1H/b41-19-,42-20+,43-21+,44-22-;;.
What are the key properties of 14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride?
14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride has a molecular weight of 685.74 g/mol, XLogP of 2.78, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,29-ditert-butyl-6,7,21,22-tetramethyl-10,18-diaza-3,25-diazoniapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene-31,32-diol dichloride is sourced from PubChem (CID 135501239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).