(16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine

C32H47N5 — CID 154969646

IUPAC(16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine
SMILESC=C1CCc2ccc(CC)cc2C(=C)N2CCCCC2C(=N/C)/C=C(C)/N=C(C)\C=C(/C)N(C)CCN1
InChIInChI=1S/C32H47N5/c1-9-28-14-16-29-15-13-23(2)34-17-19-36(8)26(5)20-24(3)35-25(4)21-31(33-7)32-12-10-11-18-37(32)27(6)30(29)22-28/h14,16,20-22,32,34H,2,6,9-13,15,17-19H2,1,3-5,7-8H3/b25-21+,26-20+,33-31+,35-24-
InChIKeyMZTYDRQMZQRQPB-IGJYDNRISA-N
MW501.76 g/mol
LogP6.39
Rot. Bonds1

About (16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine

(16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine (PubChem CID 154969646) has the molecular formula C32H47N5 and a molecular weight of 501.76 g/mol. Its IUPAC name is (16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine.

Molecular Properties

Compound Name(16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine
PubChem CID154969646
Molecular FormulaC32H47N5
Molecular Weight501.76 g/mol
Exact Mass501.38
IUPAC Name(16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine
SMILESC=C1CCc2ccc(CC)cc2C(=C)N2CCCCC2C(=N/C)/C=C(C)/N=C(C)\C=C(/C)N(C)CCN1
InChIInChI=1S/C32H47N5/c1-9-28-14-16-29-15-13-23(2)34-17-19-36(8)26(5)20-24(3)35-25(4)21-31(33-7)32-12-10-11-18-37(32)27(6)30(29)22-28/h14,16,20-22,32,34H,2,6,9-13,15,17-19H2,1,3-5,7-8H3/b25-21+,26-20+,33-31+,35-24-
InChIKeyMZTYDRQMZQRQPB-IGJYDNRISA-N
XLogP6.39
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.76
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine?
The IUPAC name of (16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine (CID 154969646) is (16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine.
What is the SMILES notation for (16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine?
The canonical SMILES for (16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine is C=C1CCc2ccc(CC)cc2C(=C)N2CCCCC2C(=N/C)/C=C(C)/N=C(C)\C=C(/C)N(C)CCN1.
What is the InChIKey of (16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine?
The InChIKey is MZTYDRQMZQRQPB-IGJYDNRISA-N. The full InChI is InChI=1S/C32H47N5/c1-9-28-14-16-29-15-13-23(2)34-17-19-36(8)26(5)20-24(3)35-25(4)21-31(33-7)32-12-10-11-18-37(32)27(6)30(29)22-28/h14,16,20-22,32,34H,2,6,9-13,15,17-19H2,1,3-5,7-8H3/b25-21+,26-20+,33-31+,35-24-.
What are the key properties of (16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine?
(16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine has a molecular weight of 501.76 g/mol, XLogP of 6.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine is sourced from PubChem (CID 154969646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).