CID 140891553

C108H186N6O24 — CID 140891553

About CID 140891553

CID 140891553 (PubChem CID 140891553) has the molecular formula C108H186N6O24 and a molecular weight of 1952.69 g/mol.

Molecular Properties

• Compound Name: CID 140891553
• PubChem CID: 140891553
• Molecular Formula: C108H186N6O24
• Molecular Weight: 1952.69 g/mol
• Exact Mass: 1951.35
• IUPAC Name: —
• SMILES: CCCCC(CCCc1cc(CCCC(CCCC)(C(=O)OCCCOC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OCCCOC2CC(C)(C)N([O])C(C)(C)C2)cc(CCCC(CCCC)(C(=O)OCCCOC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OCCCOC2CC(C)(C)N([O])C(C)(C)C2)c1)(C(=O)OCCCOC1CC(C)(C)N([O])C(C)(C)C1)C(=O)OCCCOC1CC(C)(C)N([O])C(C)(C)C1
• InChI: InChI=1S/C108H186N6O24/c1-28-31-46-106(88(115)133-58-37-52-127-82-67-94(4,5)109(121)95(6,7)68-82,89(116)134-59-38-53-128-83-69-96(8,9)110(122)97(10,11)70-83)49-34-43-79-64-80(44-35-50-107(47-32-29-2,90(117)135-60-39-54-129-84-71-98(12,13)111(123)99(14,15)72-84)91(118)136-61-40-55-130-85-73-100(16,17)112(124)101(18,19)74-85)66-81(65-79)45-36-51-108(48-33-30-3,92(119)137-62-41-56-131-86-75-102(20,21)113(125)103(22,23)76-86)93(120)138-63-42-57-132-87-77-104(24,25)114(126)105(26,27)78-87/h64-66,82-87H,28-63,67-78H2,1-27H3
• InChIKey: MOJMDJOAERGOPD-UHFFFAOYSA-N
• XLogP: 20.09
• TPSA: 352.02 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 57
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1952.69
LogP ≤ 5	20.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 140891553?

The IUPAC name of CID 140891553 (CID 140891553) is not available.

What is the SMILES notation for CID 140891553?

The canonical SMILES for CID 140891553 is CCCCC(CCCc1cc(CCCC(CCCC)(C(=O)OCCCOC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OCCCOC2CC(C)(C)N([O])C(C)(C)C2)cc(CCCC(CCCC)(C(=O)OCCCOC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OCCCOC2CC(C)(C)N([O])C(C)(C)C2)c1)(C(=O)OCCCOC1CC(C)(C)N([O])C(C)(C)C1)C(=O)OCCCOC1CC(C)(C)N([O])C(C)(C)C1.

What is the InChIKey of CID 140891553?

The InChIKey is MOJMDJOAERGOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H186N6O24/c1-28-31-46-106(88(115)133-58-37-52-127-82-67-94(4,5)109(121)95(6,7)68-82,89(116)134-59-38-53-128-83-69-96(8,9)110(122)97(10,11)70-83)49-34-43-79-64-80(44-35-50-107(47-32-29-2,90(117)135-60-39-54-129-84-71-98(12,13)111(123)99(14,15)72-84)91(118)136-61-40-55-130-85-73-100(16,17)112(124)101(18,19)74-85)66-81(65-79)45-36-51-108(48-33-30-3,92(119)137-62-41-56-131-86-75-102(20,21)113(125)103(22,23)76-86)93(120)138-63-42-57-132-87-77-104(24,25)114(126)105(26,27)78-87/h64-66,82-87H,28-63,67-78H2,1-27H3.

What are the key properties of CID 140891553?

CID 140891553 has a molecular weight of 1952.69 g/mol, XLogP of 20.09, 57 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 140891553 is sourced from PubChem (CID 140891553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).