CID 157373910

C86H111BIK2N19NaO22 — CID 157373910

About CID 157373910

CID 157373910 (PubChem CID 157373910) has the molecular formula C86H111BIK2N19NaO22 and a molecular weight of 2001.85 g/mol.

Molecular Properties

• Compound Name: CID 157373910
• PubChem CID: 157373910
• Molecular Formula: C86H111BIK2N19NaO22
• Molecular Weight: 2001.85 g/mol
• Exact Mass: 2000.65
• IUPAC Name: —
• SMILES: C.C.C1CCNC1.CC(=O)OOC(C)=O.CI.COCCOc1ncc2c(n1)n(Cc1ccc(CN3CCCC3)cc1)c(=O)n2C.COCCOc1ncc2c(n1)n(Cc1ccc(OC)cc1)c(=O)n2C.O=CO[O-].[B-]OC(C)=O.[C-]#[N+]c1ccc(CN2C(=O)Cc3cnc(OCCOC)nc32)cc1.[C-]#[N+]c1ccc(Cn2c(=O)n(C)c3cnc(OCCOC)nc32)cc1.[H-].[K+].[K+].[Na+]
• InChI: InChI=1S/C21H27N5O3.C17H17N5O3.C17H20N4O4.C17H16N4O3.C4H9N.C4H6O4.C2H3BO2.CH3I.CH2O3.2CH4.2K.Na.H/c1-24-18-13-22-20(29-12-11-28-2)23-19(18)26(21(24)27)15-17-7-5-16(6-8-17)14-25-9-3-4-10-25;1-18-13-6-4-12(5-7-13)11-22-15-14(21(2)17(22)23)10-19-16(20-15)25-9-8-24-3;1-20-14-10-18-16(25-9-8-23-2)19-15(14)21(17(20)22)11-12-4-6-13(24-3)7-5-12;1-18-14-5-3-12(4-6-14)11-21-15(22)9-13-10-19-17(20-16(13)21)24-8-7-23-2;1-2-4-5-3-1;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;2-1-4-3;;;;;;/h5-8,13H,3-4,9-12,14-15H2,1-2H3;4-7,10H,8-9,11H2,2-3H3;4-7,10H,8-9,11H2,1-3H3;3-6,10H,7-9,11H2,2H3;5H,1-4H2;1-2H3;1H3;1H3;1,3H;2*1H4;;;;/q;;;;;;-1;;;;;3*+1;-1/p-1
• InChIKey: BVOJHDCFEQVNME-UHFFFAOYSA-M
• XLogP: -1.18
• TPSA: 439.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 38
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2001.85
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157373910?

The IUPAC name of CID 157373910 (CID 157373910) is not available.

What is the SMILES notation for CID 157373910?

The canonical SMILES for CID 157373910 is C.C.C1CCNC1.CC(=O)OOC(C)=O.CI.COCCOc1ncc2c(n1)n(Cc1ccc(CN3CCCC3)cc1)c(=O)n2C.COCCOc1ncc2c(n1)n(Cc1ccc(OC)cc1)c(=O)n2C.O=CO[O-].[B-]OC(C)=O.[C-]#[N+]c1ccc(CN2C(=O)Cc3cnc(OCCOC)nc32)cc1.[C-]#[N+]c1ccc(Cn2c(=O)n(C)c3cnc(OCCOC)nc32)cc1.[H-].[K+].[K+].[Na+].

What is the InChIKey of CID 157373910?

The InChIKey is BVOJHDCFEQVNME-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27N5O3.C17H17N5O3.C17H20N4O4.C17H16N4O3.C4H9N.C4H6O4.C2H3BO2.CH3I.CH2O3.2CH4.2K.Na.H/c1-24-18-13-22-20(29-12-11-28-2)23-19(18)26(21(24)27)15-17-7-5-16(6-8-17)14-25-9-3-4-10-25;1-18-13-6-4-12(5-7-13)11-22-15-14(21(2)17(22)23)10-19-16(20-15)25-9-8-24-3;1-20-14-10-18-16(25-9-8-23-2)19-15(14)21(17(20)22)11-12-4-6-13(24-3)7-5-12;1-18-14-5-3-12(4-6-14)11-21-15(22)9-13-10-19-17(20-16(13)21)24-8-7-23-2;1-2-4-5-3-1;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;2-1-4-3;;;;;;/h5-8,13H,3-4,9-12,14-15H2,1-2H3;4-7,10H,8-9,11H2,2-3H3;4-7,10H,8-9,11H2,1-3H3;3-6,10H,7-9,11H2,2H3;5H,1-4H2;1-2H3;1H3;1H3;1,3H;2*1H4;;;;/q;;;;;;-1;;;;;3*+1;-1/p-1.

What are the key properties of CID 157373910?

CID 157373910 has a molecular weight of 2001.85 g/mol, XLogP of -1.18, 28 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157373910 is sourced from PubChem (CID 157373910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).