CID 73265321

C46H49N7O6S — CID 73265321

IUPAC—
SMILESCc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(Cc4cccnc4)c23)c(COc2ccc(N3CCN([S+](=O)([O-])N(C)C)CC3)cc2)nn1C
InChIInChI=1S/C46H49N7O6S/c1-32-43(41(48-50(32)4)31-59-36-21-19-35(20-22-36)51-24-26-52(27-25-51)60(56,57)49(2)3)40-16-8-15-38-39(17-10-28-58-42-18-7-13-34-12-5-6-14-37(34)42)45(46(54)55)53(44(38)40)30-33-11-9-23-47-29-33/h5-9,11-16,18-23,29H,10,17,24-28,30-31H2,1-4H3,(H-,54,55,56,57)
InChIKeyCNMHULGZUHYIAQ-UHFFFAOYSA-N
MW828.01 g/mol
LogP7.38
Rot. Bonds15

About CID 73265321

CID 73265321 (PubChem CID 73265321) has the molecular formula C46H49N7O6S and a molecular weight of 828.01 g/mol.

Molecular Properties

Compound NameCID 73265321
PubChem CID73265321
Molecular FormulaC46H49N7O6S
Molecular Weight828.01 g/mol
Exact Mass827.35
IUPAC Name—
SMILESCc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(Cc4cccnc4)c23)c(COc2ccc(N3CCN([S+](=O)([O-])N(C)C)CC3)cc2)nn1C
InChIInChI=1S/C46H49N7O6S/c1-32-43(41(48-50(32)4)31-59-36-21-19-35(20-22-36)51-24-26-52(27-25-51)60(56,57)49(2)3)40-16-8-15-38-39(17-10-28-58-42-18-7-13-34-12-5-6-14-37(34)42)45(46(54)55)53(44(38)40)30-33-11-9-23-47-29-33/h5-9,11-16,18-23,29H,10,17,24-28,30-31H2,1-4H3,(H-,54,55,56,57)
InChIKeyCNMHULGZUHYIAQ-UHFFFAOYSA-N
XLogP7.38
TPSA141.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.01
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 73265321?
The IUPAC name of CID 73265321 (CID 73265321) is not available.
What is the SMILES notation for CID 73265321?
The canonical SMILES for CID 73265321 is Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(Cc4cccnc4)c23)c(COc2ccc(N3CCN([S+](=O)([O-])N(C)C)CC3)cc2)nn1C.
What is the InChIKey of CID 73265321?
The InChIKey is CNMHULGZUHYIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N7O6S/c1-32-43(41(48-50(32)4)31-59-36-21-19-35(20-22-36)51-24-26-52(27-25-51)60(56,57)49(2)3)40-16-8-15-38-39(17-10-28-58-42-18-7-13-34-12-5-6-14-37(34)42)45(46(54)55)53(44(38)40)30-33-11-9-23-47-29-33/h5-9,11-16,18-23,29H,10,17,24-28,30-31H2,1-4H3,(H-,54,55,56,57).
What are the key properties of CID 73265321?
CID 73265321 has a molecular weight of 828.01 g/mol, XLogP of 7.38, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73265321 is sourced from PubChem (CID 73265321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).