ethane;3-ethyl-13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;methane;3,13,14,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;hydroiodide

C86H108IN9O3 — CID 161188559

About ethane;3-ethyl-13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;methane;3,13,14,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;hydroiodide

ethane;3-ethyl-13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;methane;3,13,14,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;hydroiodide (PubChem CID 161188559) has the molecular formula C86H108IN9O3 and a molecular weight of 1442.77 g/mol. Its IUPAC name is ethane;3-ethyl-13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;methane;3,13,14,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;hydroiodide.

Molecular Properties

• Compound Name: ethane;3-ethyl-13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;methane;3,13,14,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;hydroiodide
• PubChem CID: 161188559
• Molecular Formula: C86H108IN9O3
• Molecular Weight: 1442.77 g/mol
• Exact Mass: 1441.76
• IUPAC Name: ethane;3-ethyl-13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;methane;3,13,14,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;hydroiodide
• SMILES: C.C.CC.CC.CC.CC.CC.CC.CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(C)(C)N(C)C3=O.CN1C(=O)c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C1(C)C.CN1C(=O)c2c(c3c4ccccc4[nH]c3c3c2c2ccccc2n3C)C1(C)C.I
• InChI: InChI=1S/C25H23N3O.C24H21N3O.C23H19N3O.6C2H6.2CH4.HI/c1-5-28-17-13-9-7-11-15(17)18-20-21(25(2,3)27(4)24(20)29)19-14-10-6-8-12-16(14)26-22(19)23(18)28;1-24(2)20-18-13-9-5-7-11-15(13)25-21(18)22-17(19(20)23(28)27(24)4)14-10-6-8-12-16(14)26(22)3;1-23(2)19-17-13-9-5-7-11-15(13)25-21(17)20-16(18(19)22(27)26(23)3)12-8-4-6-10-14(12)24-20;6*1-2;;;/h6-13,26H,5H2,1-4H3;5-12,25H,1-4H3;4-11,24-25H,1-3H3;6*1-2H3;2*1H4;1H
• InChIKey: LPPZCLSZQRZHGJ-UHFFFAOYSA-N
• XLogP: 24.38
• TPSA: 133.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1442.77
LogP ≤ 5	24.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;methane;3,13,14,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;hydroiodide?

The IUPAC name of ethane;3-ethyl-13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;methane;3,13,14,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;hydroiodide (CID 161188559) is ethane;3-ethyl-13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;methane;3,13,14,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;hydroiodide.

What is the SMILES notation for ethane;3-ethyl-13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;methane;3,13,14,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;hydroiodide?

The canonical SMILES for ethane;3-ethyl-13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;methane;3,13,14,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;hydroiodide is C.C.CC.CC.CC.CC.CC.CC.CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(C)(C)N(C)C3=O.CN1C(=O)c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C1(C)C.CN1C(=O)c2c(c3c4ccccc4[nH]c3c3c2c2ccccc2n3C)C1(C)C.I.

What is the InChIKey of ethane;3-ethyl-13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;methane;3,13,14,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;hydroiodide?

The InChIKey is LPPZCLSZQRZHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O.C24H21N3O.C23H19N3O.6C2H6.2CH4.HI/c1-5-28-17-13-9-7-11-15(17)18-20-21(25(2,3)27(4)24(20)29)19-14-10-6-8-12-16(14)26-22(19)23(18)28;1-24(2)20-18-13-9-5-7-11-15(13)25-21(18)22-17(19(20)23(28)27(24)4)14-10-6-8-12-16(14)26(22)3;1-23(2)19-17-13-9-5-7-11-15(13)25-21(17)20-16(18(19)22(27)26(23)3)12-8-4-6-10-14(12)24-20;6*1-2;;;/h6-13,26H,5H2,1-4H3;5-12,25H,1-4H3;4-11,24-25H,1-3H3;6*1-2H3;2*1H4;1H.

What are the key properties of ethane;3-ethyl-13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;methane;3,13,14,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;hydroiodide?

ethane;3-ethyl-13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;methane;3,13,14,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;hydroiodide has a molecular weight of 1442.77 g/mol, XLogP of 24.38, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-ethyl-13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;methane;3,13,14,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13,14,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;hydroiodide is sourced from PubChem (CID 161188559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).