CID 143968089

C49H54N7O3S2+ — CID 143968089

IUPAC—
SMILESCCSN1CCC(Nc2cc(-c3ccc(OC)c(OCc4cc5cc(-c6ccc(C#N)c(C)c6)cc(NC6CCN([SH+](=O)C7CC7)CC6)c5cn4)c3)cc3ccncc23)CC1
InChIInChI=1S/C49H53N7O3S2/c1-4-60-55-17-12-40(13-18-55)53-46-25-37(22-35-11-16-51-29-44(35)46)34-7-10-48(58-3)49(27-34)59-31-42-24-39-23-38(33-5-6-36(28-50)32(2)21-33)26-47(45(39)30-52-42)54-41-14-19-56(20-15-41)61(57)43-8-9-43/h5-7,10-11,16,21-27,29-30,40-41,43,53-54H,4,8-9,12-15,17-20,31H2,1-3H3/p+1
InChIKeyAXPYMTXSSWFCRS-UHFFFAOYSA-O
MW853.15 g/mol
LogP10.08
Rot. Bonds14

About CID 143968089

CID 143968089 (PubChem CID 143968089) has the molecular formula C49H54N7O3S2+ and a molecular weight of 853.15 g/mol.

Molecular Properties

Compound NameCID 143968089
PubChem CID143968089
Molecular FormulaC49H54N7O3S2+
Molecular Weight853.15 g/mol
Exact Mass852.37
IUPAC Name—
SMILESCCSN1CCC(Nc2cc(-c3ccc(OC)c(OCc4cc5cc(-c6ccc(C#N)c(C)c6)cc(NC6CCN([SH+](=O)C7CC7)CC6)c5cn4)c3)cc3ccncc23)CC1
InChIInChI=1S/C49H53N7O3S2/c1-4-60-55-17-12-40(13-18-55)53-46-25-37(22-35-11-16-51-29-44(35)46)34-7-10-48(58-3)49(27-34)59-31-42-24-39-23-38(33-5-6-36(28-50)32(2)21-33)26-47(45(39)30-52-42)54-41-14-19-56(20-15-41)61(57)43-8-9-43/h5-7,10-11,16,21-27,29-30,40-41,43,53-54H,4,8-9,12-15,17-20,31H2,1-3H3/p+1
InChIKeyAXPYMTXSSWFCRS-UHFFFAOYSA-O
XLogP10.08
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.15
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 143968089?
The IUPAC name of CID 143968089 (CID 143968089) is not available.
What is the SMILES notation for CID 143968089?
The canonical SMILES for CID 143968089 is CCSN1CCC(Nc2cc(-c3ccc(OC)c(OCc4cc5cc(-c6ccc(C#N)c(C)c6)cc(NC6CCN([SH+](=O)C7CC7)CC6)c5cn4)c3)cc3ccncc23)CC1.
What is the InChIKey of CID 143968089?
The InChIKey is AXPYMTXSSWFCRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H53N7O3S2/c1-4-60-55-17-12-40(13-18-55)53-46-25-37(22-35-11-16-51-29-44(35)46)34-7-10-48(58-3)49(27-34)59-31-42-24-39-23-38(33-5-6-36(28-50)32(2)21-33)26-47(45(39)30-52-42)54-41-14-19-56(20-15-41)61(57)43-8-9-43/h5-7,10-11,16,21-27,29-30,40-41,43,53-54H,4,8-9,12-15,17-20,31H2,1-3H3/p+1.
What are the key properties of CID 143968089?
CID 143968089 has a molecular weight of 853.15 g/mol, XLogP of 10.08, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143968089 is sourced from PubChem (CID 143968089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).