potassium;16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,20-hexaen-19-one;hydride;methane;methanol;19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine

C55H68KN15O7 — CID 161352101

About potassium;16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,20-hexaen-19-one;hydride;methane;methanol;19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine

potassium;16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,20-hexaen-19-one;hydride;methane;methanol;19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine (PubChem CID 161352101) has the molecular formula C55H68KN15O7 and a molecular weight of 1090.34 g/mol. Its IUPAC name is potassium;16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,20-hexaen-19-one;hydride;methane;methanol;19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine.

Molecular Properties

• Compound Name: potassium;16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,20-hexaen-19-one;hydride;methane;methanol;19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine
• PubChem CID: 161352101
• Molecular Formula: C55H68KN15O7
• Molecular Weight: 1090.34 g/mol
• Exact Mass: 1089.51
• IUPAC Name: potassium;16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,20-hexaen-19-one;hydride;methane;methanol;19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine
• SMILES: C.CO.COc1nc2c(N)nc3nc2n1Cc1cccc(c1)C/C=C\CCO3.COc1nc2c(N)nc3nc2n1Cc1cccc(c1)CCCCCO3.Nc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)CCCCCO2.[H-].[K+]
• InChI: InChI=1S/C18H21N5O2.C18H19N5O2.C17H19N5O2.CH4O.CH4.K.H/c2*1-24-18-20-14-15(19)21-17-22-16(14)23(18)11-13-8-5-7-12(10-13)6-3-2-4-9-25-17;18-14-13-15-21-16(20-14)24-8-3-1-2-5-11-6-4-7-12(9-11)10-22(15)17(23)19-13;1-2;;;/h5,7-8,10H,2-4,6,9,11H2,1H3,(H2,19,21,22);2-3,5,7-8,10H,4,6,9,11H2,1H3,(H2,19,21,22);4,6-7,9H,1-3,5,8,10H2,(H,19,23)(H2,18,20,21);2H,1H3;1H4;;/q;;;;;+1;-1/b;3-2-
• InChIKey: VWAZOTLPNPBJTF-SBSDMVTCSA-N
• XLogP: 4.13
• TPSA: 295.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 2
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.34
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium;16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,20-hexaen-19-one;hydride;methane;methanol;19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine?

The IUPAC name of potassium;16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,20-hexaen-19-one;hydride;methane;methanol;19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine (CID 161352101) is potassium;16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,20-hexaen-19-one;hydride;methane;methanol;19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine.

What is the SMILES notation for potassium;16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,20-hexaen-19-one;hydride;methane;methanol;19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine?

The canonical SMILES for potassium;16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,20-hexaen-19-one;hydride;methane;methanol;19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine is C.CO.COc1nc2c(N)nc3nc2n1Cc1cccc(c1)C/C=C\CCO3.COc1nc2c(N)nc3nc2n1Cc1cccc(c1)CCCCCO3.Nc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)CCCCCO2.[H-].[K+].

What is the InChIKey of potassium;16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,20-hexaen-19-one;hydride;methane;methanol;19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine?

The InChIKey is VWAZOTLPNPBJTF-SBSDMVTCSA-N. The full InChI is InChI=1S/C18H21N5O2.C18H19N5O2.C17H19N5O2.CH4O.CH4.K.H/c2*1-24-18-20-14-15(19)21-17-22-16(14)23(18)11-13-8-5-7-12(10-13)6-3-2-4-9-25-17;18-14-13-15-21-16(20-14)24-8-3-1-2-5-11-6-4-7-12(9-11)10-22(15)17(23)19-13;1-2;;;/h5,7-8,10H,2-4,6,9,11H2,1H3,(H2,19,21,22);2-3,5,7-8,10H,4,6,9,11H2,1H3,(H2,19,21,22);4,6-7,9H,1-3,5,8,10H2,(H,19,23)(H2,18,20,21);2H,1H3;1H4;;/q;;;;;+1;-1/b;3-2-;;;;;.

What are the key properties of potassium;16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,20-hexaen-19-one;hydride;methane;methanol;19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine?

potassium;16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,20-hexaen-19-one;hydride;methane;methanol;19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine has a molecular weight of 1090.34 g/mol, XLogP of 4.13, 2 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,20-hexaen-19-one;hydride;methane;methanol;19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine is sourced from PubChem (CID 161352101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).