CID 157339649

C46H68BN8NaO9S2 — CID 157339649

IUPAC—
SMILESC1COCCN1.C=O.CC(=O)O.CC(=O)[B-]C(C)=O.CO.O=C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.[Na+].c1nc(NC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C19H26N4OS.C15H17N3OS.C4H6BO2.C4H9NO.C2H4O2.CH4O.CH2O.Na/c1-2-15-16(3-1)25-19-17(15)18(20-12-21-19)22-13-4-6-14(7-5-13)23-8-10-24-11-9-23;19-10-6-4-9(5-7-10)18-14-13-11-2-1-3-12(11)20-15(13)17-8-16-14;1-3(6)5-4(2)7;1-3-6-4-2-5-1;1-2(3)4;2*1-2;/h12-14H,1-11H2,(H,20,21,22);8-9H,1-7H2,(H,16,17,18);1-2H3;5H,1-4H2;1H3,(H,3,4);2H,1H3;1H2;/q;;-1;;;;;+1
InChIKeyVNJLMMBESWPBLX-UHFFFAOYSA-N
MW975.03 g/mol
LogP2.25
Rot. Bonds7

About CID 157339649

CID 157339649 (PubChem CID 157339649) has the molecular formula C46H68BN8NaO9S2 and a molecular weight of 975.03 g/mol.

Molecular Properties

Compound NameCID 157339649
PubChem CID157339649
Molecular FormulaC46H68BN8NaO9S2
Molecular Weight975.03 g/mol
Exact Mass974.45
IUPAC Name—
SMILESC1COCCN1.C=O.CC(=O)O.CC(=O)[B-]C(C)=O.CO.O=C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.[Na+].c1nc(NC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C19H26N4OS.C15H17N3OS.C4H6BO2.C4H9NO.C2H4O2.CH4O.CH2O.Na/c1-2-15-16(3-1)25-19-17(15)18(20-12-21-19)22-13-4-6-14(7-5-13)23-8-10-24-11-9-23;19-10-6-4-9(5-7-10)18-14-13-11-2-1-3-12(11)20-15(13)17-8-16-14;1-3(6)5-4(2)7;1-3-6-4-2-5-1;1-2(3)4;2*1-2;/h12-14H,1-11H2,(H,20,21,22);8-9H,1-7H2,(H,16,17,18);1-2H3;5H,1-4H2;1H3,(H,3,4);2H,1H3;1H2;/q;;-1;;;;;+1
InChIKeyVNJLMMBESWPBLX-UHFFFAOYSA-N
XLogP2.25
TPSA235.16 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.03
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157339649?
The IUPAC name of CID 157339649 (CID 157339649) is not available.
What is the SMILES notation for CID 157339649?
The canonical SMILES for CID 157339649 is C1COCCN1.C=O.CC(=O)O.CC(=O)[B-]C(C)=O.CO.O=C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.[Na+].c1nc(NC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3.
What is the InChIKey of CID 157339649?
The InChIKey is VNJLMMBESWPBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.C15H17N3OS.C4H6BO2.C4H9NO.C2H4O2.CH4O.CH2O.Na/c1-2-15-16(3-1)25-19-17(15)18(20-12-21-19)22-13-4-6-14(7-5-13)23-8-10-24-11-9-23;19-10-6-4-9(5-7-10)18-14-13-11-2-1-3-12(11)20-15(13)17-8-16-14;1-3(6)5-4(2)7;1-3-6-4-2-5-1;1-2(3)4;2*1-2;/h12-14H,1-11H2,(H,20,21,22);8-9H,1-7H2,(H,16,17,18);1-2H3;5H,1-4H2;1H3,(H,3,4);2H,1H3;1H2;/q;;-1;;;;;+1.
What are the key properties of CID 157339649?
CID 157339649 has a molecular weight of 975.03 g/mol, XLogP of 2.25, 7 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157339649 is sourced from PubChem (CID 157339649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).