CID 165049597

C64H85BN12NaO7S — CID 165049597

IUPAC—
SMILESCC1CC=C(OS(C)(=O)=O)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3[nH]ncc3c2)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3[nH]ncc3c2)NC1.C[C@@H]1CC[C@@H](c2ccc3[nH]ncc3c2)NC1.Cc1ccc2[nH]ncc2c1.[B].[H-].[Na+]
InChIInChI=1S/C18H23N3O2.C13H17N3.C13H15N3.C12H21NO5S.C8H8N2.B.Na.H/c1-12-5-8-16(21(11-12)17(22)23-18(2,3)4)13-6-7-15-14(9-13)10-19-20-15;2*1-9-2-4-12(14-7-9)10-3-5-13-11(6-10)8-15-16-13;1-9-6-7-10(18-19(5,15)16)13(8-9)11(14)17-12(2,3)4;1-6-2-3-8-7(4-6)5-9-10-8;;;/h6-10,12H,5,11H2,1-4H3,(H,19,20);3,5-6,8-9,12,14H,2,4,7H2,1H3,(H,15,16);3-6,8-9,14H,2,7H2,1H3,(H,15,16);7,9H,6,8H2,1-5H3;2-5H,1H3,(H,9,10);;;/q;;;;;;+1;-1/t;9-,12+;;;;;;/m.1....../s1
InChIKeySRXQGZQYCQVXRG-GHPHHFNHSA-N
MW1200.33 g/mol
LogP10.03
Rot. Bonds5

About CID 165049597

CID 165049597 (PubChem CID 165049597) has the molecular formula C64H85BN12NaO7S and a molecular weight of 1200.33 g/mol.

Molecular Properties

Compound NameCID 165049597
PubChem CID165049597
Molecular FormulaC64H85BN12NaO7S
Molecular Weight1200.33 g/mol
Exact Mass1199.64
IUPAC Name—
SMILESCC1CC=C(OS(C)(=O)=O)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3[nH]ncc3c2)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3[nH]ncc3c2)NC1.C[C@@H]1CC[C@@H](c2ccc3[nH]ncc3c2)NC1.Cc1ccc2[nH]ncc2c1.[B].[H-].[Na+]
InChIInChI=1S/C18H23N3O2.C13H17N3.C13H15N3.C12H21NO5S.C8H8N2.B.Na.H/c1-12-5-8-16(21(11-12)17(22)23-18(2,3)4)13-6-7-15-14(9-13)10-19-20-15;2*1-9-2-4-12(14-7-9)10-3-5-13-11(6-10)8-15-16-13;1-9-6-7-10(18-19(5,15)16)13(8-9)11(14)17-12(2,3)4;1-6-2-3-8-7(4-6)5-9-10-8;;;/h6-10,12H,5,11H2,1-4H3,(H,19,20);3,5-6,8-9,12,14H,2,4,7H2,1H3,(H,15,16);3-6,8-9,14H,2,7H2,1H3,(H,15,16);7,9H,6,8H2,1-5H3;2-5H,1H3,(H,9,10);;;/q;;;;;;+1;-1/t;9-,12+;;;;;;/m.1....../s1
InChIKeySRXQGZQYCQVXRG-GHPHHFNHSA-N
XLogP10.03
TPSA241.23 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001200.33
LogP ≤ 510.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165049597?
The IUPAC name of CID 165049597 (CID 165049597) is not available.
What is the SMILES notation for CID 165049597?
The canonical SMILES for CID 165049597 is CC1CC=C(OS(C)(=O)=O)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3[nH]ncc3c2)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3[nH]ncc3c2)NC1.C[C@@H]1CC[C@@H](c2ccc3[nH]ncc3c2)NC1.Cc1ccc2[nH]ncc2c1.[B].[H-].[Na+].
What is the InChIKey of CID 165049597?
The InChIKey is SRXQGZQYCQVXRG-GHPHHFNHSA-N. The full InChI is InChI=1S/C18H23N3O2.C13H17N3.C13H15N3.C12H21NO5S.C8H8N2.B.Na.H/c1-12-5-8-16(21(11-12)17(22)23-18(2,3)4)13-6-7-15-14(9-13)10-19-20-15;2*1-9-2-4-12(14-7-9)10-3-5-13-11(6-10)8-15-16-13;1-9-6-7-10(18-19(5,15)16)13(8-9)11(14)17-12(2,3)4;1-6-2-3-8-7(4-6)5-9-10-8;;;/h6-10,12H,5,11H2,1-4H3,(H,19,20);3,5-6,8-9,12,14H,2,4,7H2,1H3,(H,15,16);3-6,8-9,14H,2,7H2,1H3,(H,15,16);7,9H,6,8H2,1-5H3;2-5H,1H3,(H,9,10);;;/q;;;;;;+1;-1/t;9-,12+;;;;;;/m.1....../s1.
What are the key properties of CID 165049597?
CID 165049597 has a molecular weight of 1200.33 g/mol, XLogP of 10.03, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165049597 is sourced from PubChem (CID 165049597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).