2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol)

C71H71N15O16S — CID 173440726

IUPAC2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol)
SMILESCCCCCCC(C(=O)O)(C(CC)(CC)C(=O)O)S(=O)(=O)O.O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)N(c3ccc(O)cc3)N2)cc1.O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)N(c3ccc(O)cc3)N2)cc1.O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)N(c3ccc(O)cc3)N2)cc1
InChIInChI=1S/3C19H15N5O3.C14H26O7S/c3*25-18-12-10-16(11-13-18)23-21-19(14-6-8-17(9-7-14)24(26)27)20-22(23)15-4-2-1-3-5-15;1-4-7-8-9-10-14(12(17)18,22(19,20)21)13(5-2,6-3)11(15)16/h3*1-13,25H,(H,20,21);4-10H2,1-3H3,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyUBBDVNNXYMQCRO-UHFFFAOYSA-N
MW1422.50 g/mol
LogP12.78
Rot. Bonds23

About 2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol)

2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol) (PubChem CID 173440726) has the molecular formula C71H71N15O16S and a molecular weight of 1422.50 g/mol. Its IUPAC name is 2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol).

Molecular Properties

Compound Name2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol)
PubChem CID173440726
Molecular FormulaC71H71N15O16S
Molecular Weight1422.50 g/mol
Exact Mass1421.49
IUPAC Name2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol)
SMILESCCCCCCC(C(=O)O)(C(CC)(CC)C(=O)O)S(=O)(=O)O.O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)N(c3ccc(O)cc3)N2)cc1.O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)N(c3ccc(O)cc3)N2)cc1.O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)N(c3ccc(O)cc3)N2)cc1
InChIInChI=1S/3C19H15N5O3.C14H26O7S/c3*25-18-12-10-16(11-13-18)23-21-19(14-6-8-17(9-7-14)24(26)27)20-22(23)15-4-2-1-3-5-15;1-4-7-8-9-10-14(12(17)18,22(19,20)21)13(5-2,6-3)11(15)16/h3*1-13,25H,(H,20,21);4-10H2,1-3H3,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyUBBDVNNXYMQCRO-UHFFFAOYSA-N
XLogP12.78
TPSA411.69 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001422.50
LogP ≤ 512.78
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol)?
The IUPAC name of 2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol) (CID 173440726) is 2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol).
What is the SMILES notation for 2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol)?
The canonical SMILES for 2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol) is CCCCCCC(C(=O)O)(C(CC)(CC)C(=O)O)S(=O)(=O)O.O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)N(c3ccc(O)cc3)N2)cc1.O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)N(c3ccc(O)cc3)N2)cc1.O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)N(c3ccc(O)cc3)N2)cc1.
What is the InChIKey of 2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol)?
The InChIKey is UBBDVNNXYMQCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H15N5O3.C14H26O7S/c3*25-18-12-10-16(11-13-18)23-21-19(14-6-8-17(9-7-14)24(26)27)20-22(23)15-4-2-1-3-5-15;1-4-7-8-9-10-14(12(17)18,22(19,20)21)13(5-2,6-3)11(15)16/h3*1-13,25H,(H,20,21);4-10H2,1-3H3,(H,15,16)(H,17,18)(H,19,20,21).
What are the key properties of 2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol)?
2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol) has a molecular weight of 1422.50 g/mol, XLogP of 12.78, 23 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-hexyl-3-sulfobutanedioic acid;tris(4-[5-(4-nitrophenyl)-3-phenyl-1H-tetrazol-2-yl]phenol) is sourced from PubChem (CID 173440726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).