2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;1-[2-(2-methylpropoxy)propoxy]butane;propane

C48H54Cl2N4O4 — CID 158675006

About 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;1-[2-(2-methylpropoxy)propoxy]butane;propane

2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;1-[2-(2-methylpropoxy)propoxy]butane;propane (PubChem CID 158675006) has the molecular formula C48H54Cl2N4O4 and a molecular weight of 821.89 g/mol. Its IUPAC name is 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;1-[2-(2-methylpropoxy)propoxy]butane;propane.

Molecular Properties

• Compound Name: 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;1-[2-(2-methylpropoxy)propoxy]butane;propane
• PubChem CID: 158675006
• Molecular Formula: C48H54Cl2N4O4
• Molecular Weight: 821.89 g/mol
• Exact Mass: 820.35
• IUPAC Name: 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;1-[2-(2-methylpropoxy)propoxy]butane;propane
• SMILES: CCC.CCCCOCC(C)OCC(C)C.CCn1c2ccccc2c2c3c(ccc21)N=c1c(Cl)c2c(c(Cl)c1O3)=Nc1ccc3c(c1O2)c1ccccc1n3CC
• InChI: InChI=1S/C34H22Cl2N4O2.C11H24O2.C3H8/c1-3-39-21-11-7-5-9-17(21)25-23(39)15-13-19-31(25)41-33-27(35)30-34(28(36)29(33)37-19)42-32-20(38-30)14-16-24-26(32)18-10-6-8-12-22(18)40(24)4-2;1-5-6-7-12-9-11(4)13-8-10(2)3;1-3-2/h5-16H,3-4H2,1-2H3;10-11H,5-9H2,1-4H3;3H2,1-2H3
• InChIKey: IEKDLZRAQXEZGK-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 71.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.89
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;1-[2-(2-methylpropoxy)propoxy]butane;propane?

The IUPAC name of 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;1-[2-(2-methylpropoxy)propoxy]butane;propane (CID 158675006) is 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;1-[2-(2-methylpropoxy)propoxy]butane;propane.

What is the SMILES notation for 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;1-[2-(2-methylpropoxy)propoxy]butane;propane?

The canonical SMILES for 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;1-[2-(2-methylpropoxy)propoxy]butane;propane is CCC.CCCCOCC(C)OCC(C)C.CCn1c2ccccc2c2c3c(ccc21)N=c1c(Cl)c2c(c(Cl)c1O3)=Nc1ccc3c(c1O2)c1ccccc1n3CC.

What is the InChIKey of 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;1-[2-(2-methylpropoxy)propoxy]butane;propane?

The InChIKey is IEKDLZRAQXEZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22Cl2N4O2.C11H24O2.C3H8/c1-3-39-21-11-7-5-9-17(21)25-23(39)15-13-19-31(25)41-33-27(35)30-34(28(36)29(33)37-19)42-32-20(38-30)14-16-24-26(32)18-10-6-8-12-22(18)40(24)4-2;1-5-6-7-12-9-11(4)13-8-10(2)3;1-3-2/h5-16H,3-4H2,1-2H3;10-11H,5-9H2,1-4H3;3H2,1-2H3.

What are the key properties of 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;1-[2-(2-methylpropoxy)propoxy]butane;propane?

2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;1-[2-(2-methylpropoxy)propoxy]butane;propane has a molecular weight of 821.89 g/mol, XLogP of 13.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;1-[2-(2-methylpropoxy)propoxy]butane;propane is sourced from PubChem (CID 158675006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).