28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine

C35H45N9 — CID 101149189

IUPAC28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine
SMILESCN1CCN(C)CC2(N)Cc3cccc(n3)-c3cccc(n3)CC(N)(Cc3cccc(n3)-c3cccc(n3)C2)CN(C)CC1
InChIInChI=1S/C35H45N9/c1-42-16-18-43(2)24-34(36)20-26-8-4-12-30(38-26)32-14-6-10-28(40-32)22-35(37,25-44(3)19-17-42)23-29-11-7-15-33(41-29)31-13-5-9-27(21-34)39-31/h4-15H,16-25,36-37H2,1-3H3
InChIKeyBQYGDOOEAMXJTQ-UHFFFAOYSA-N
MW591.81 g/mol
LogP2.69
Rot. Bonds

About 28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine

28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine (PubChem CID 101149189) has the molecular formula C35H45N9 and a molecular weight of 591.81 g/mol. Its IUPAC name is 28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine.

Molecular Properties

Compound Name28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine
PubChem CID101149189
Molecular FormulaC35H45N9
Molecular Weight591.81 g/mol
Exact Mass591.38
IUPAC Name28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine
SMILESCN1CCN(C)CC2(N)Cc3cccc(n3)-c3cccc(n3)CC(N)(Cc3cccc(n3)-c3cccc(n3)C2)CN(C)CC1
InChIInChI=1S/C35H45N9/c1-42-16-18-43(2)24-34(36)20-26-8-4-12-30(38-26)32-14-6-10-28(40-32)22-35(37,25-44(3)19-17-42)23-29-11-7-15-33(41-29)31-13-5-9-27(21-34)39-31/h4-15H,16-25,36-37H2,1-3H3
InChIKeyBQYGDOOEAMXJTQ-UHFFFAOYSA-N
XLogP2.69
TPSA113.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.81
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine?
The IUPAC name of 28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine (CID 101149189) is 28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine.
What is the SMILES notation for 28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine?
The canonical SMILES for 28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine is CN1CCN(C)CC2(N)Cc3cccc(n3)-c3cccc(n3)CC(N)(Cc3cccc(n3)-c3cccc(n3)C2)CN(C)CC1.
What is the InChIKey of 28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine?
The InChIKey is BQYGDOOEAMXJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N9/c1-42-16-18-43(2)24-34(36)20-26-8-4-12-30(38-26)32-14-6-10-28(40-32)22-35(37,25-44(3)19-17-42)23-29-11-7-15-33(41-29)31-13-5-9-27(21-34)39-31/h4-15H,16-25,36-37H2,1-3H3.
What are the key properties of 28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine?
28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine has a molecular weight of 591.81 g/mol, XLogP of 2.69, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 28,31,34-trimethyl-28,31,34,36,37,38,39-heptazahexacyclo[12.12.9.13,7.18,12.116,20.121,25]nonatriaconta-3(39),4,6,8,10,12(38),16(37),17,19,21,23,25(36)-dodecaene-1,14-diamine is sourced from PubChem (CID 101149189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).