22-[3-[[8-[(11,12-dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid

C53H67N10O11+ — CID 21306212

About 22-[3-[[8-[(11,12-dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid

22-[3-[[8-[(11,12-dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid (PubChem CID 21306212) has the molecular formula C53H67N10O11+ and a molecular weight of 1020.18 g/mol. Its IUPAC name is 22-[3-[[8-[(11,12-dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid.

Molecular Properties

• Compound Name: 22-[3-[[8-[(11,12-dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
• PubChem CID: 21306212
• Molecular Formula: C53H67N10O11+
• Molecular Weight: 1020.18 g/mol
• Exact Mass: 1019.50
• IUPAC Name: 22-[3-[[8-[(11,12-dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
• SMILES: CC1OCCOCCOCC(CNC(=O)C2CC[N+]3=C(N2)NC(C(=O)NC2CCCN(C(=O)c4ccc5c(n4)-c4nc6nc7c(cc6cc4CC5)CCc4ccc(C(=O)O)nc4-7)C2)CC3)OCCOCCOC1C
• InChI: InChI=1S/C53H66N10O11/c1-31-32(2)73-24-21-70-22-25-74-39(30-71-19-18-69-20-23-72-31)28-54-49(64)40-13-16-62-17-14-41(59-53(62)58-40)50(65)55-38-4-3-15-63(29-38)51(66)42-11-9-33-5-7-35-26-37-27-36-8-6-34-10-12-43(52(67)68)57-45(34)47(36)61-48(37)60-46(35)44(33)56-42/h9-12,26-27,31-32,38-41H,3-8,13-25,28-30H2,1-2H3,(H4,54,55,58,59,64,65,67,68)/p+1
• InChIKey: XOTFFZFIHGWYGM-UHFFFAOYSA-O
• XLogP: 1.84
• TPSA: 249.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.18
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-[3-[[8-[(11,12-dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?

The IUPAC name of 22-[3-[[8-[(11,12-dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid (CID 21306212) is 22-[3-[[8-[(11,12-dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid.

What is the SMILES notation for 22-[3-[[8-[(11,12-dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?

The canonical SMILES for 22-[3-[[8-[(11,12-dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid is CC1OCCOCCOCC(CNC(=O)C2CC[N+]3=C(N2)NC(C(=O)NC2CCCN(C(=O)c4ccc5c(n4)-c4nc6nc7c(cc6cc4CC5)CCc4ccc(C(=O)O)nc4-7)C2)CC3)OCCOCCOC1C.

What is the InChIKey of 22-[3-[[8-[(11,12-dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?

The InChIKey is XOTFFZFIHGWYGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H66N10O11/c1-31-32(2)73-24-21-70-22-25-74-39(30-71-19-18-69-20-23-72-31)28-54-49(64)40-13-16-62-17-14-41(59-53(62)58-40)50(65)55-38-4-3-15-63(29-38)51(66)42-11-9-33-5-7-35-26-37-27-36-8-6-34-10-12-43(52(67)68)57-45(34)47(36)61-48(37)60-46(35)44(33)56-42/h9-12,26-27,31-32,38-41H,3-8,13-25,28-30H2,1-2H3,(H4,54,55,58,59,64,65,67,68)/p+1.

What are the key properties of 22-[3-[[8-[(11,12-dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?

22-[3-[[8-[(11,12-dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid has a molecular weight of 1020.18 g/mol, XLogP of 1.84, 7 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-[[8-[(11,12-dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid is sourced from PubChem (CID 21306212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).