CID 164956559

C85H103BN16NaO11S4 — CID 164956559

IUPAC—
SMILESCOCc1nc2cc(C3=NCC(C)CC3)ccc2s1.COCc1nc2cc([C@@H]3CC[C@@H](C)CN3)ccc2s1.COCc1nc2cc([C@@H]3CC[C@@H](C)CN3C(=O)C(=O)Nc3cnc(N)c(C)c3)ccc2s1.COCc1nc2cc([C@H]3CC[C@H](C)CN3C(=O)C(=O)Nc3cnc(N)c(C)c3)ccc2s1.Cc1cc(CC(=O)C(=O)O)cnc1N.[B].[H-].[Na+]
InChIInChI=1S/2C23H27N5O3S.C15H20N2OS.C15H18N2OS.C9H10N2O3.B.Na.H/c2*1-13-4-6-18(15-5-7-19-17(9-15)27-20(32-19)12-31-3)28(11-13)23(30)22(29)26-16-8-14(2)21(24)25-10-16;2*1-10-3-5-12(16-8-10)11-4-6-14-13(7-11)17-15(19-14)9-18-2;1-5-2-6(4-11-8(5)10)3-7(12)9(13)14;;;/h2*5,7-10,13,18H,4,6,11-12H2,1-3H3,(H2,24,25)(H,26,29);4,6-7,10,12,16H,3,5,8-9H2,1-2H3;4,6-7,10H,3,5,8-9H2,1-2H3;2,4H,3H2,1H3,(H2,10,11)(H,13,14);;;/q;;;;;;+1;-1/t2*13-,18+;10-,12+;;;;;/m101...../s1
InChIKeyNEGRCKBRRZKFDL-OHRDSVQYSA-N
MW1686.93 g/mol
LogP11.40
Rot. Bonds17

About CID 164956559

CID 164956559 (PubChem CID 164956559) has the molecular formula C85H103BN16NaO11S4 and a molecular weight of 1686.93 g/mol.

Molecular Properties

Compound NameCID 164956559
PubChem CID164956559
Molecular FormulaC85H103BN16NaO11S4
Molecular Weight1686.93 g/mol
Exact Mass1685.69
IUPAC Name—
SMILESCOCc1nc2cc(C3=NCC(C)CC3)ccc2s1.COCc1nc2cc([C@@H]3CC[C@@H](C)CN3)ccc2s1.COCc1nc2cc([C@@H]3CC[C@@H](C)CN3C(=O)C(=O)Nc3cnc(N)c(C)c3)ccc2s1.COCc1nc2cc([C@H]3CC[C@H](C)CN3C(=O)C(=O)Nc3cnc(N)c(C)c3)ccc2s1.Cc1cc(CC(=O)C(=O)O)cnc1N.[B].[H-].[Na+]
InChIInChI=1S/2C23H27N5O3S.C15H20N2OS.C15H18N2OS.C9H10N2O3.B.Na.H/c2*1-13-4-6-18(15-5-7-19-17(9-15)27-20(32-19)12-31-3)28(11-13)23(30)22(29)26-16-8-14(2)21(24)25-10-16;2*1-10-3-5-12(16-8-10)11-4-6-14-13(7-11)17-15(19-14)9-18-2;1-5-2-6(4-11-8(5)10)3-7(12)9(13)14;;;/h2*5,7-10,13,18H,4,6,11-12H2,1-3H3,(H2,24,25)(H,26,29);4,6-7,10,12,16H,3,5,8-9H2,1-2H3;4,6-7,10H,3,5,8-9H2,1-2H3;2,4H,3H2,1H3,(H2,10,11)(H,13,14);;;/q;;;;;;+1;-1/t2*13-,18+;10-,12+;;;;;/m101...../s1
InChIKeyNEGRCKBRRZKFDL-OHRDSVQYSA-N
XLogP11.40
TPSA382.79 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001686.93
LogP ≤ 511.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164956559?
The IUPAC name of CID 164956559 (CID 164956559) is not available.
What is the SMILES notation for CID 164956559?
The canonical SMILES for CID 164956559 is COCc1nc2cc(C3=NCC(C)CC3)ccc2s1.COCc1nc2cc([C@@H]3CC[C@@H](C)CN3)ccc2s1.COCc1nc2cc([C@@H]3CC[C@@H](C)CN3C(=O)C(=O)Nc3cnc(N)c(C)c3)ccc2s1.COCc1nc2cc([C@H]3CC[C@H](C)CN3C(=O)C(=O)Nc3cnc(N)c(C)c3)ccc2s1.Cc1cc(CC(=O)C(=O)O)cnc1N.[B].[H-].[Na+].
What is the InChIKey of CID 164956559?
The InChIKey is NEGRCKBRRZKFDL-OHRDSVQYSA-N. The full InChI is InChI=1S/2C23H27N5O3S.C15H20N2OS.C15H18N2OS.C9H10N2O3.B.Na.H/c2*1-13-4-6-18(15-5-7-19-17(9-15)27-20(32-19)12-31-3)28(11-13)23(30)22(29)26-16-8-14(2)21(24)25-10-16;2*1-10-3-5-12(16-8-10)11-4-6-14-13(7-11)17-15(19-14)9-18-2;1-5-2-6(4-11-8(5)10)3-7(12)9(13)14;;;/h2*5,7-10,13,18H,4,6,11-12H2,1-3H3,(H2,24,25)(H,26,29);4,6-7,10,12,16H,3,5,8-9H2,1-2H3;4,6-7,10H,3,5,8-9H2,1-2H3;2,4H,3H2,1H3,(H2,10,11)(H,13,14);;;/q;;;;;;+1;-1/t2*13-,18+;10-,12+;;;;;/m101...../s1.
What are the key properties of CID 164956559?
CID 164956559 has a molecular weight of 1686.93 g/mol, XLogP of 11.40, 17 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164956559 is sourced from PubChem (CID 164956559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).