CID 158046267

C68H123MgN5O8 — CID 158046267

IUPAC—
SMILESCCC(COCC(=O)N(C1CCCCC1)C1CCCCC1)(COCC(=O)N(C1CCCCC1)C1CCCCC1)COCC(=O)N(C1CCCCC1)C1CCCCC1.CCCCCCCN(C)C(=O)CCC(=O)N(C)CCCCCCC.[Mg]
InChIInChI=1S/C48H83N3O6.C20H40N2O2.Mg/c1-2-48(36-55-33-45(52)49(39-21-9-3-10-22-39)40-23-11-4-12-24-40,37-56-34-46(53)50(41-25-13-5-14-26-41)42-27-15-6-16-28-42)38-57-35-47(54)51(43-29-17-7-18-30-43)44-31-19-8-20-32-44;1-5-7-9-11-13-17-21(3)19(23)15-16-20(24)22(4)18-14-12-10-8-6-2;/h39-44H,2-38H2,1H3;5-18H2,1-4H3;
InChIKeyQVJSEPXDOKHLHA-UHFFFAOYSA-N
MW1163.06 g/mol
LogP14.16
Rot. Bonds34

About CID 158046267

CID 158046267 (PubChem CID 158046267) has the molecular formula C68H123MgN5O8 and a molecular weight of 1163.06 g/mol.

Molecular Properties

Compound NameCID 158046267
PubChem CID158046267
Molecular FormulaC68H123MgN5O8
Molecular Weight1163.06 g/mol
Exact Mass1161.92
IUPAC Name—
SMILESCCC(COCC(=O)N(C1CCCCC1)C1CCCCC1)(COCC(=O)N(C1CCCCC1)C1CCCCC1)COCC(=O)N(C1CCCCC1)C1CCCCC1.CCCCCCCN(C)C(=O)CCC(=O)N(C)CCCCCCC.[Mg]
InChIInChI=1S/C48H83N3O6.C20H40N2O2.Mg/c1-2-48(36-55-33-45(52)49(39-21-9-3-10-22-39)40-23-11-4-12-24-40,37-56-34-46(53)50(41-25-13-5-14-26-41)42-27-15-6-16-28-42)38-57-35-47(54)51(43-29-17-7-18-30-43)44-31-19-8-20-32-44;1-5-7-9-11-13-17-21(3)19(23)15-16-20(24)22(4)18-14-12-10-8-6-2;/h39-44H,2-38H2,1H3;5-18H2,1-4H3;
InChIKeyQVJSEPXDOKHLHA-UHFFFAOYSA-N
XLogP14.16
TPSA129.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001163.06
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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2-[2-(dicyclohexylamino)-2-oxoethoxy]-N-octacosylacetamide
CID 162714855
hexyl 4-(dicyclohexylamino)-4-oxobutanoate
CID 91701072
2-(hydroxymethoxymethoxymethoxy)-N-methyl-N-octadecylacetamide
CID 175684944
N-methyl-N-octylnonanamide
CID 140654825
N-methyl-N-octylheptacosanamide
CID 87394998
3-cyclohexyloxy-N-methyl-N-[(Z)-octadec-9-enyl]propanamide
CID 169179957
N,N-dicyclohexyl-3-[[2-(dicyclohexylamino)-2-oxoethoxy]methyl]-2-methoxy-3-methylpentanamide
CID 22214703
N-cyclopropyl-N-(4-ethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 78884250
2-[2-[methyl(pentyl)amino]-2-oxoethoxy]acetic acid
CID 61328408
N,N'-diheptyl-N,N'-dimethyl-2-oxopentanediamide
CID 611276
dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate
CID 101425995

Frequently Asked Questions

What is the IUPAC name of CID 158046267?
The IUPAC name of CID 158046267 (CID 158046267) is not available.
What is the SMILES notation for CID 158046267?
The canonical SMILES for CID 158046267 is CCC(COCC(=O)N(C1CCCCC1)C1CCCCC1)(COCC(=O)N(C1CCCCC1)C1CCCCC1)COCC(=O)N(C1CCCCC1)C1CCCCC1.CCCCCCCN(C)C(=O)CCC(=O)N(C)CCCCCCC.[Mg].
What is the InChIKey of CID 158046267?
The InChIKey is QVJSEPXDOKHLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H83N3O6.C20H40N2O2.Mg/c1-2-48(36-55-33-45(52)49(39-21-9-3-10-22-39)40-23-11-4-12-24-40,37-56-34-46(53)50(41-25-13-5-14-26-41)42-27-15-6-16-28-42)38-57-35-47(54)51(43-29-17-7-18-30-43)44-31-19-8-20-32-44;1-5-7-9-11-13-17-21(3)19(23)15-16-20(24)22(4)18-14-12-10-8-6-2;/h39-44H,2-38H2,1H3;5-18H2,1-4H3;.
What are the key properties of CID 158046267?
CID 158046267 has a molecular weight of 1163.06 g/mol, XLogP of 14.16, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158046267 is sourced from PubChem (CID 158046267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).