CID 162284841

C17H21ClN3ORb9S+4 — CID 162284841

IUPAC—
SMILESCC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1ncnc1[S-].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb][Rb].[Rb][Rb]
InChIInChI=1S/C17H22ClN3OS.9Rb/c1-16(2)8-7-13(9-12-3-5-14(18)6-4-12)17(16,22)10-21-15(23)19-11-20-21;;;;;;;;;/h3-6,11,13,22H,7-10H2,1-2H3,(H,19,20,23);;;;;;;;;/q;;;;;5*+1/p-1
InChIKeyMJMSVASHWFUKMZ-UHFFFAOYSA-M
MW1120.11 g/mol
LogP-13.26
Rot. Bonds4

About CID 162284841

CID 162284841 (PubChem CID 162284841) has the molecular formula C17H21ClN3ORb9S+4 and a molecular weight of 1120.11 g/mol.

Molecular Properties

Compound NameCID 162284841
PubChem CID162284841
Molecular FormulaC17H21ClN3ORb9S+4
Molecular Weight1120.11 g/mol
Exact Mass1114.31
IUPAC Name—
SMILESCC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1ncnc1[S-].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb][Rb].[Rb][Rb]
InChIInChI=1S/C17H22ClN3OS.9Rb/c1-16(2)8-7-13(9-12-3-5-14(18)6-4-12)17(16,22)10-21-15(23)19-11-20-21;;;;;;;;;/h3-6,11,13,22H,7-10H2,1-2H3,(H,19,20,23);;;;;;;;;/q;;;;;5*+1/p-1
InChIKeyMJMSVASHWFUKMZ-UHFFFAOYSA-M
XLogP-13.26
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001120.11
LogP ≤ 5-13.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162284841?
The IUPAC name of CID 162284841 (CID 162284841) is not available.
What is the SMILES notation for CID 162284841?
The canonical SMILES for CID 162284841 is CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1ncnc1[S-].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb][Rb].[Rb][Rb].
What is the InChIKey of CID 162284841?
The InChIKey is MJMSVASHWFUKMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22ClN3OS.9Rb/c1-16(2)8-7-13(9-12-3-5-14(18)6-4-12)17(16,22)10-21-15(23)19-11-20-21;;;;;;;;;/h3-6,11,13,22H,7-10H2,1-2H3,(H,19,20,23);;;;;;;;;/q;;;;;5*+1/p-1.
What are the key properties of CID 162284841?
CID 162284841 has a molecular weight of 1120.11 g/mol, XLogP of -13.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162284841 is sourced from PubChem (CID 162284841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).