CID 158499876

C70H74Cl3N5Na2O22S2 — CID 158499876

IUPAC—
SMILESC#CCOC(=O)c1ccc(CC2CCCCC2)c(N)c1.C#CCOC(=O)c1ccc(CC2CCCCC2)c([N+](=O)[O-])c1.C#CCOC(=O)c1ccc(CC2CCCCC2)c([N+](=O)[O-])c1.C#CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.CCO.O=C(Cl)c1ccc(Cl)c([N+](=O)[O-])c1.O=S(=O)=S(=O)=O.[Na][Na]
InChIInChI=1S/2C17H19NO4.C17H21NO2.C10H6ClNO4.C7H3Cl2NO3.C2H6O.2Na.O4S2/c2*1-2-10-22-17(19)15-9-8-14(16(12-15)18(20)21)11-13-6-4-3-5-7-13;1-2-10-20-17(19)15-9-8-14(16(18)12-15)11-13-6-4-3-5-7-13;1-2-5-16-10(13)7-3-4-8(11)9(6-7)12(14)15;8-5-2-1-4(7(9)11)3-6(5)10(12)13;1-2-3;;;1-5(2)6(3)4/h2*1,8-9,12-13H,3-7,10-11H2;1,8-9,12-13H,3-7,10-11,18H2;1,3-4,6H,5H2;1-3H;3H,2H2,1H3;;;
InChIKeyHJTJQLYYKWFQNP-UHFFFAOYSA-N
MW1553.85 g/mol
LogP12.76
Rot. Bonds19

About CID 158499876

CID 158499876 (PubChem CID 158499876) has the molecular formula C70H74Cl3N5Na2O22S2 and a molecular weight of 1553.85 g/mol.

Molecular Properties

Compound NameCID 158499876
PubChem CID158499876
Molecular FormulaC70H74Cl3N5Na2O22S2
Molecular Weight1553.85 g/mol
Exact Mass1551.31
IUPAC Name—
SMILESC#CCOC(=O)c1ccc(CC2CCCCC2)c(N)c1.C#CCOC(=O)c1ccc(CC2CCCCC2)c([N+](=O)[O-])c1.C#CCOC(=O)c1ccc(CC2CCCCC2)c([N+](=O)[O-])c1.C#CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.CCO.O=C(Cl)c1ccc(Cl)c([N+](=O)[O-])c1.O=S(=O)=S(=O)=O.[Na][Na]
InChIInChI=1S/2C17H19NO4.C17H21NO2.C10H6ClNO4.C7H3Cl2NO3.C2H6O.2Na.O4S2/c2*1-2-10-22-17(19)15-9-8-14(16(12-15)18(20)21)11-13-6-4-3-5-7-13;1-2-10-20-17(19)15-9-8-14(16(18)12-15)11-13-6-4-3-5-7-13;1-2-5-16-10(13)7-3-4-8(11)9(6-7)12(14)15;8-5-2-1-4(7(9)11)3-6(5)10(12)13;1-2-3;;;1-5(2)6(3)4/h2*1,8-9,12-13H,3-7,10-11H2;1,8-9,12-13H,3-7,10-11,18H2;1,3-4,6H,5H2;1-3H;3H,2H2,1H3;;;
InChIKeyHJTJQLYYKWFQNP-UHFFFAOYSA-N
XLogP12.76
TPSA409.36 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001553.85
LogP ≤ 512.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(cyclohexylmethyl)-3-nitrobenzoate
CID 158001180
ethyl 3-amino-4-(cycloheptylmethyl)benzoate
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[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622112
2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate
CID 146987080
ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate
CID 157128896
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
cyclohexyl 4-amino-3-nitrobenzoate
CID 47143466
2-cyclobutylethyl 3-amino-4-chlorobenzoate
CID 106202993
4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate
CID 158238817
(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate
CID 9095593
ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7764962

Frequently Asked Questions

What is the IUPAC name of CID 158499876?
The IUPAC name of CID 158499876 (CID 158499876) is not available.
What is the SMILES notation for CID 158499876?
The canonical SMILES for CID 158499876 is C#CCOC(=O)c1ccc(CC2CCCCC2)c(N)c1.C#CCOC(=O)c1ccc(CC2CCCCC2)c([N+](=O)[O-])c1.C#CCOC(=O)c1ccc(CC2CCCCC2)c([N+](=O)[O-])c1.C#CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.CCO.O=C(Cl)c1ccc(Cl)c([N+](=O)[O-])c1.O=S(=O)=S(=O)=O.[Na][Na].
What is the InChIKey of CID 158499876?
The InChIKey is HJTJQLYYKWFQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H19NO4.C17H21NO2.C10H6ClNO4.C7H3Cl2NO3.C2H6O.2Na.O4S2/c2*1-2-10-22-17(19)15-9-8-14(16(12-15)18(20)21)11-13-6-4-3-5-7-13;1-2-10-20-17(19)15-9-8-14(16(18)12-15)11-13-6-4-3-5-7-13;1-2-5-16-10(13)7-3-4-8(11)9(6-7)12(14)15;8-5-2-1-4(7(9)11)3-6(5)10(12)13;1-2-3;;;1-5(2)6(3)4/h2*1,8-9,12-13H,3-7,10-11H2;1,8-9,12-13H,3-7,10-11,18H2;1,3-4,6H,5H2;1-3H;3H,2H2,1H3;;;.
What are the key properties of CID 158499876?
CID 158499876 has a molecular weight of 1553.85 g/mol, XLogP of 12.76, 19 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158499876 is sourced from PubChem (CID 158499876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).