CID 159954582

C81H120N3O12+3 — CID 159954582

IUPAC—
SMILESCC(CC/C=C/CCCCCCCCCC(=O)c1ccc[nH+]c1)c1ccccc1.CC(CCC=O)c1ccccc1.CC(CCCOO)c1ccccc1.O=C(CCCCCCCCCCOO)c1ccc[nH+]c1.O=CCCCCCCCCCC(=O)c1ccc[nH+]c1.OOO
InChIInChI=1S/C27H37NO.C16H25NO3.C16H23NO2.C11H16O2.C11H14O.H2O3/c1-24(25-18-13-11-14-19-25)17-12-9-7-5-3-2-4-6-8-10-15-21-27(29)26-20-16-22-28-23-26;18-16(15-10-9-12-17-14-15)11-7-5-3-1-2-4-6-8-13-20-19;18-13-8-6-4-2-1-3-5-7-11-16(19)15-10-9-12-17-14-15;1-10(6-5-9-13-12)11-7-3-2-4-8-11;1-10(6-5-9-12)11-7-3-2-4-8-11;1-3-2/h7,9,11,13-14,16,18-20,22-24H,2-6,8,10,12,15,17,21H2,1H3;9-10,12,14,19H,1-8,11,13H2;9-10,12-14H,1-8,11H2;2-4,7-8,10,12H,5-6,9H2,1H3;2-4,7-10H,5-6H2,1H3;1-2H/p+3/b9-7+;;;;;
InChIKeyOCNXQHKLZKDIBP-RRVUUBHJSA-Q
MW1327.86 g/mol
LogP20.19
Rot. Bonds47

About CID 159954582

CID 159954582 (PubChem CID 159954582) has the molecular formula C81H120N3O12+3 and a molecular weight of 1327.86 g/mol.

Molecular Properties

Compound NameCID 159954582
PubChem CID159954582
Molecular FormulaC81H120N3O12+3
Molecular Weight1327.86 g/mol
Exact Mass1326.89
IUPAC Name—
SMILESCC(CC/C=C/CCCCCCCCCC(=O)c1ccc[nH+]c1)c1ccccc1.CC(CCC=O)c1ccccc1.CC(CCCOO)c1ccccc1.O=C(CCCCCCCCCCOO)c1ccc[nH+]c1.O=CCCCCCCCCCC(=O)c1ccc[nH+]c1.OOO
InChIInChI=1S/C27H37NO.C16H25NO3.C16H23NO2.C11H16O2.C11H14O.H2O3/c1-24(25-18-13-11-14-19-25)17-12-9-7-5-3-2-4-6-8-10-15-21-27(29)26-20-16-22-28-23-26;18-16(15-10-9-12-17-14-15)11-7-5-3-1-2-4-6-8-13-20-19;18-13-8-6-4-2-1-3-5-7-11-16(19)15-10-9-12-17-14-15;1-10(6-5-9-13-12)11-7-3-2-4-8-11;1-10(6-5-9-12)11-7-3-2-4-8-11;1-3-2/h7,9,11,13-14,16,18-20,22-24H,2-6,8,10,12,15,17,21H2,1H3;9-10,12,14,19H,1-8,11,13H2;9-10,12-14H,1-8,11H2;2-4,7-8,10,12H,5-6,9H2,1H3;2-4,7-10H,5-6H2,1H3;1-2H/p+3/b9-7+;;;;;
InChIKeyOCNXQHKLZKDIBP-RRVUUBHJSA-Q
XLogP20.19
TPSA236.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds47
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001327.86
LogP ≤ 520.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159954582?
The IUPAC name of CID 159954582 (CID 159954582) is not available.
What is the SMILES notation for CID 159954582?
The canonical SMILES for CID 159954582 is CC(CC/C=C/CCCCCCCCCC(=O)c1ccc[nH+]c1)c1ccccc1.CC(CCC=O)c1ccccc1.CC(CCCOO)c1ccccc1.O=C(CCCCCCCCCCOO)c1ccc[nH+]c1.O=CCCCCCCCCCC(=O)c1ccc[nH+]c1.OOO.
What is the InChIKey of CID 159954582?
The InChIKey is OCNXQHKLZKDIBP-RRVUUBHJSA-Q. The full InChI is InChI=1S/C27H37NO.C16H25NO3.C16H23NO2.C11H16O2.C11H14O.H2O3/c1-24(25-18-13-11-14-19-25)17-12-9-7-5-3-2-4-6-8-10-15-21-27(29)26-20-16-22-28-23-26;18-16(15-10-9-12-17-14-15)11-7-5-3-1-2-4-6-8-13-20-19;18-13-8-6-4-2-1-3-5-7-11-16(19)15-10-9-12-17-14-15;1-10(6-5-9-13-12)11-7-3-2-4-8-11;1-10(6-5-9-12)11-7-3-2-4-8-11;1-3-2/h7,9,11,13-14,16,18-20,22-24H,2-6,8,10,12,15,17,21H2,1H3;9-10,12,14,19H,1-8,11,13H2;9-10,12-14H,1-8,11H2;2-4,7-8,10,12H,5-6,9H2,1H3;2-4,7-10H,5-6H2,1H3;1-2H/p+3/b9-7+;;;;;.
What are the key properties of CID 159954582?
CID 159954582 has a molecular weight of 1327.86 g/mol, XLogP of 20.19, 47 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159954582 is sourced from PubChem (CID 159954582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).