ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-piperidin-1-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine

C33H51IN9O2P — CID 172572773

About ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-piperidin-1-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine

ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-piperidin-1-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine (PubChem CID 172572773) has the molecular formula C33H51IN9O2P and a molecular weight of 763.71 g/mol. Its IUPAC name is ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-piperidin-1-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine.

Molecular Properties

• Compound Name: ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-piperidin-1-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine
• PubChem CID: 172572773
• Molecular Formula: C33H51IN9O2P
• Molecular Weight: 763.71 g/mol
• Exact Mass: 763.29
• IUPAC Name: ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-piperidin-1-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine
• SMILES: CC.CCO/C(N)=C1\C=C/c2nn(PI)c3cnc(cc23)-c2c(C)nn(C)c2OC(C)CN(C)C\C1=N/C(C)CN1CCCCC1
• InChI: InChI=1S/C31H45IN9O2P.C2H6/c1-7-42-30(33)23-11-12-25-24-15-26(34-16-28(24)41(37-25)44-32)29-22(4)36-39(6)31(29)43-21(3)18-38(5)19-27(23)35-20(2)17-40-13-9-8-10-14-40;1-2/h11-12,15-16,20-21,44H,7-10,13-14,17-19,33H2,1-6H3;1-2H3/b12-11-,30-23+,35-27+
• InChIKey: PGEDBINNWCTFKH-HLHRPLKPSA-N
• XLogP: 6.21
• TPSA: 111.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.71
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-piperidin-1-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine?

The IUPAC name of ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-piperidin-1-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine (CID 172572773) is ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-piperidin-1-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine.

What is the SMILES notation for ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-piperidin-1-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine?

The canonical SMILES for ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-piperidin-1-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine is CC.CCO/C(N)=C1\C=C/c2nn(PI)c3cnc(cc23)-c2c(C)nn(C)c2OC(C)CN(C)C\C1=N/C(C)CN1CCCCC1.

What is the InChIKey of ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-piperidin-1-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine?

The InChIKey is PGEDBINNWCTFKH-HLHRPLKPSA-N. The full InChI is InChI=1S/C31H45IN9O2P.C2H6/c1-7-42-30(33)23-11-12-25-24-15-26(34-16-28(24)41(37-25)44-32)29-22(4)36-39(6)31(29)43-21(3)18-38(5)19-27(23)35-20(2)17-40-13-9-8-10-14-40;1-2/h11-12,15-16,20-21,44H,7-10,13-14,17-19,33H2,1-6H3;1-2H3/b12-11-,30-23+,35-27+;.

What are the key properties of ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-piperidin-1-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine?

ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-piperidin-1-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine has a molecular weight of 763.71 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-piperidin-1-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine is sourced from PubChem (CID 172572773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).