CID 53319099

C78H50Cl4N4O4 — CID 53319099

IUPAC—
SMILESC[N+]1(CCOCCOCCN)CC23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c(c2c%20c2c%20c%23c%24c(c5c7c5c9c7c%11c(c%12%16)c9c%17c(c%192)c%23c9c7c%245)C%203C1)C4C1C=6C2c3c1c-%22c(c-%14c3C%13C%10C82)C%211C[N+](C)(CCOCCOCCN)CC%15%181.Cl.Cl.[Cl-].[Cl-]
InChIInChI=1S/C78H48N4O4.4ClH/c1-81(5-9-85-13-11-83-7-3-79)15-75-67-51-40-29-22-23-27-20-19-24-21-25(20)36-45-34(27)41-30(23)32-31(29)42-39-43(32)54-52(41)68-56(45)58-47(36)38-28(21)37-46-35(24)44(33(40)26(19)22)55(67)57(46)69-59-48(37)49(38)60-64-63(59)73(77(69,75)17-81)65-61(71(75)53(42)51)50(39)62-66(65)74(64)78(70(58)60)18-82(2,16-76(68,78)72(54)62)6-10-86-14-12-84-8-4-80;;;;/h21,24,28,35,49,60H,3-18,79-80H2,1-2H3;4*1H/q+2;;;;/p-2
InChIKeyIODDXGUKHYMDIV-UHFFFAOYSA-L
MW1249.09 g/mol
LogP4.95
Rot. Bonds16

About CID 53319099

CID 53319099 (PubChem CID 53319099) has the molecular formula C78H50Cl4N4O4 and a molecular weight of 1249.09 g/mol.

Molecular Properties

Compound NameCID 53319099
PubChem CID53319099
Molecular FormulaC78H50Cl4N4O4
Molecular Weight1249.09 g/mol
Exact Mass1246.26
IUPAC Name—
SMILESC[N+]1(CCOCCOCCN)CC23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c(c2c%20c2c%20c%23c%24c(c5c7c5c9c7c%11c(c%12%16)c9c%17c(c%192)c%23c9c7c%245)C%203C1)C4C1C=6C2c3c1c-%22c(c-%14c3C%13C%10C82)C%211C[N+](C)(CCOCCOCCN)CC%15%181.Cl.Cl.[Cl-].[Cl-]
InChIInChI=1S/C78H48N4O4.4ClH/c1-81(5-9-85-13-11-83-7-3-79)15-75-67-51-40-29-22-23-27-20-19-24-21-25(20)36-45-34(27)41-30(23)32-31(29)42-39-43(32)54-52(41)68-56(45)58-47(36)38-28(21)37-46-35(24)44(33(40)26(19)22)55(67)57(46)69-59-48(37)49(38)60-64-63(59)73(77(69,75)17-81)65-61(71(75)53(42)51)50(39)62-66(65)74(64)78(70(58)60)18-82(2,16-76(68,78)72(54)62)6-10-86-14-12-84-8-4-80;;;;/h21,24,28,35,49,60H,3-18,79-80H2,1-2H3;4*1H/q+2;;;;/p-2
InChIKeyIODDXGUKHYMDIV-UHFFFAOYSA-L
XLogP4.95
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001249.09
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze CID 53319099 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 53319099?
The IUPAC name of CID 53319099 (CID 53319099) is not available.
What is the SMILES notation for CID 53319099?
The canonical SMILES for CID 53319099 is C[N+]1(CCOCCOCCN)CC23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c(c2c%20c2c%20c%23c%24c(c5c7c5c9c7c%11c(c%12%16)c9c%17c(c%192)c%23c9c7c%245)C%203C1)C4C1C=6C2c3c1c-%22c(c-%14c3C%13C%10C82)C%211C[N+](C)(CCOCCOCCN)CC%15%181.Cl.Cl.[Cl-].[Cl-].
What is the InChIKey of CID 53319099?
The InChIKey is IODDXGUKHYMDIV-UHFFFAOYSA-L. The full InChI is InChI=1S/C78H48N4O4.4ClH/c1-81(5-9-85-13-11-83-7-3-79)15-75-67-51-40-29-22-23-27-20-19-24-21-25(20)36-45-34(27)41-30(23)32-31(29)42-39-43(32)54-52(41)68-56(45)58-47(36)38-28(21)37-46-35(24)44(33(40)26(19)22)55(67)57(46)69-59-48(37)49(38)60-64-63(59)73(77(69,75)17-81)65-61(71(75)53(42)51)50(39)62-66(65)74(64)78(70(58)60)18-82(2,16-76(68,78)72(54)62)6-10-86-14-12-84-8-4-80;;;;/h21,24,28,35,49,60H,3-18,79-80H2,1-2H3;4*1H/q+2;;;;/p-2.
What are the key properties of CID 53319099?
CID 53319099 has a molecular weight of 1249.09 g/mol, XLogP of 4.95, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53319099 is sourced from PubChem (CID 53319099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).