CID 178164197

C31H36F2N7O4S+ — CID 178164197

IUPAC—
SMILES[H]/N=C(/c1ccc(N2CCN(Cc3cccc([S+](=O)(O)c4ccc(N)c(F)c4)c3)C(C)(C)C2)c(F)c1NC)N1CCC(=O)NC1=O
InChIInChI=1S/C31H35F2N7O4S/c1-31(2)18-38(25-10-8-22(28(36-3)27(25)33)29(35)40-12-11-26(41)37-30(40)42)13-14-39(31)17-19-5-4-6-20(15-19)45(43,44)21-7-9-24(34)23(32)16-21/h4-10,15-16H,11-14,17-18H2,1-3H3,(H5-,34,35,36,37,41,42,43,44)/p+1
InChIKeyAOCKKHKBTWMKFF-UHFFFAOYSA-O
MW640.74 g/mol
LogP4.35
Rot. Bonds7

About CID 178164197

CID 178164197 (PubChem CID 178164197) has the molecular formula C31H36F2N7O4S+ and a molecular weight of 640.74 g/mol.

Molecular Properties

Compound NameCID 178164197
PubChem CID178164197
Molecular FormulaC31H36F2N7O4S+
Molecular Weight640.74 g/mol
Exact Mass640.25
IUPAC Name—
SMILES[H]/N=C(/c1ccc(N2CCN(Cc3cccc([S+](=O)(O)c4ccc(N)c(F)c4)c3)C(C)(C)C2)c(F)c1NC)N1CCC(=O)NC1=O
InChIInChI=1S/C31H35F2N7O4S/c1-31(2)18-38(25-10-8-22(28(36-3)27(25)33)29(35)40-12-11-26(41)37-30(40)42)13-14-39(31)17-19-5-4-6-20(15-19)45(43,44)21-7-9-24(34)23(32)16-21/h4-10,15-16H,11-14,17-18H2,1-3H3,(H5-,34,35,36,37,41,42,43,44)/p+1
InChIKeyAOCKKHKBTWMKFF-UHFFFAOYSA-O
XLogP4.35
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.74
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 178164197?
The IUPAC name of CID 178164197 (CID 178164197) is not available.
What is the SMILES notation for CID 178164197?
The canonical SMILES for CID 178164197 is [H]/N=C(/c1ccc(N2CCN(Cc3cccc([S+](=O)(O)c4ccc(N)c(F)c4)c3)C(C)(C)C2)c(F)c1NC)N1CCC(=O)NC1=O.
What is the InChIKey of CID 178164197?
The InChIKey is AOCKKHKBTWMKFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35F2N7O4S/c1-31(2)18-38(25-10-8-22(28(36-3)27(25)33)29(35)40-12-11-26(41)37-30(40)42)13-14-39(31)17-19-5-4-6-20(15-19)45(43,44)21-7-9-24(34)23(32)16-21/h4-10,15-16H,11-14,17-18H2,1-3H3,(H5-,34,35,36,37,41,42,43,44)/p+1.
What are the key properties of CID 178164197?
CID 178164197 has a molecular weight of 640.74 g/mol, XLogP of 4.35, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178164197 is sourced from PubChem (CID 178164197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).