CID 162140918

C48H61BrN8O14 — CID 162140918

IUPAC—
SMILESC#C.C=CCCO.C=CCCOc1cc(N(Cc2cc(OC)cc(OCC=C)c2)C(=O)OCC)c([N+](=O)[O-])c(N)n1.C=CCOc1cc(CN(C(=O)OCC)c2cc(Br)nc(N)c2[N+](=O)[O-])cc(OC)c1.[2H][2H]
InChIInChI=1S/C23H28N4O7.C19H21BrN4O6.C4H8O.C2H2.H2/c1-5-8-10-34-20-14-19(21(27(29)30)22(24)25-20)26(23(28)32-7-3)15-16-11-17(31-4)13-18(12-16)33-9-6-2;1-4-6-30-14-8-12(7-13(9-14)28-3)11-23(19(25)29-5-2)15-10-16(20)22-18(21)17(15)24(26)27;1-2-3-4-5;1-2;/h5-6,11-14H,1-2,7-10,15H2,3-4H3,(H2,24,25);4,7-10H,1,5-6,11H2,2-3H3,(H2,21,22);2,5H,1,3-4H2;1-2H;1H/i;;;;1+1D
InChIKeyZJXJLEQOBFFJTA-YKVJHHDASA-N
MW1055.97 g/mol
LogP9.38
Rot. Bonds24

About CID 162140918

CID 162140918 (PubChem CID 162140918) has the molecular formula C48H61BrN8O14 and a molecular weight of 1055.97 g/mol.

Molecular Properties

Compound NameCID 162140918
PubChem CID162140918
Molecular FormulaC48H61BrN8O14
Molecular Weight1055.97 g/mol
Exact Mass1054.36
IUPAC Name—
SMILESC#C.C=CCCO.C=CCCOc1cc(N(Cc2cc(OC)cc(OCC=C)c2)C(=O)OCC)c([N+](=O)[O-])c(N)n1.C=CCOc1cc(CN(C(=O)OCC)c2cc(Br)nc(N)c2[N+](=O)[O-])cc(OC)c1.[2H][2H]
InChIInChI=1S/C23H28N4O7.C19H21BrN4O6.C4H8O.C2H2.H2/c1-5-8-10-34-20-14-19(21(27(29)30)22(24)25-20)26(23(28)32-7-3)15-16-11-17(31-4)13-18(12-16)33-9-6-2;1-4-6-30-14-8-12(7-13(9-14)28-3)11-23(19(25)29-5-2)15-10-16(20)22-18(21)17(15)24(26)27;1-2-3-4-5;1-2;/h5-6,11-14H,1-2,7-10,15H2,3-4H3,(H2,24,25);4,7-10H,1,5-6,11H2,2-3H3,(H2,21,22);2,5H,1,3-4H2;1-2H;1H/i;;;;1+1D
InChIKeyZJXJLEQOBFFJTA-YKVJHHDASA-N
XLogP9.38
TPSA289.56 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.97
LogP ≤ 59.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162140918?
The IUPAC name of CID 162140918 (CID 162140918) is not available.
What is the SMILES notation for CID 162140918?
The canonical SMILES for CID 162140918 is C#C.C=CCCO.C=CCCOc1cc(N(Cc2cc(OC)cc(OCC=C)c2)C(=O)OCC)c([N+](=O)[O-])c(N)n1.C=CCOc1cc(CN(C(=O)OCC)c2cc(Br)nc(N)c2[N+](=O)[O-])cc(OC)c1.[2H][2H].
What is the InChIKey of CID 162140918?
The InChIKey is ZJXJLEQOBFFJTA-YKVJHHDASA-N. The full InChI is InChI=1S/C23H28N4O7.C19H21BrN4O6.C4H8O.C2H2.H2/c1-5-8-10-34-20-14-19(21(27(29)30)22(24)25-20)26(23(28)32-7-3)15-16-11-17(31-4)13-18(12-16)33-9-6-2;1-4-6-30-14-8-12(7-13(9-14)28-3)11-23(19(25)29-5-2)15-10-16(20)22-18(21)17(15)24(26)27;1-2-3-4-5;1-2;/h5-6,11-14H,1-2,7-10,15H2,3-4H3,(H2,24,25);4,7-10H,1,5-6,11H2,2-3H3,(H2,21,22);2,5H,1,3-4H2;1-2H;1H/i;;;;1+1D.
What are the key properties of CID 162140918?
CID 162140918 has a molecular weight of 1055.97 g/mol, XLogP of 9.38, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162140918 is sourced from PubChem (CID 162140918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).