CID 131882217

C38H44N2Na4O12 — CID 131882217

IUPAC—
SMILESCc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OC(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O.[Na].[Na].[Na].[Na]
InChIInChI=1S/C38H44N2O12.4Na/c1-19(2)24-11-29(21(5)26(35(24)49)13-39(15-31(41)42)16-32(43)44)38(28-10-8-7-9-23(28)37(51)52-38)30-12-25(20(3)4)36(50)27(22(30)6)14-40(17-33(45)46)18-34(47)48;;;;/h7-12,19-20,49-50H,13-18H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;
InChIKeyLRHMJGYPWGVFSJ-UHFFFAOYSA-N
MW812.73 g/mol
LogP2.84
Rot. Bonds16

About CID 131882217

CID 131882217 (PubChem CID 131882217) has the molecular formula C38H44N2Na4O12 and a molecular weight of 812.73 g/mol.

Molecular Properties

Compound NameCID 131882217
PubChem CID131882217
Molecular FormulaC38H44N2Na4O12
Molecular Weight812.73 g/mol
Exact Mass812.25
IUPAC Name—
SMILESCc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OC(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O.[Na].[Na].[Na].[Na]
InChIInChI=1S/C38H44N2O12.4Na/c1-19(2)24-11-29(21(5)26(35(24)49)13-39(15-31(41)42)16-32(43)44)38(28-10-8-7-9-23(28)37(51)52-38)30-12-25(20(3)4)36(50)27(22(30)6)14-40(17-33(45)46)18-34(47)48;;;;/h7-12,19-20,49-50H,13-18H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;
InChIKeyLRHMJGYPWGVFSJ-UHFFFAOYSA-N
XLogP2.84
TPSA222.44 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.73
LogP ≤ 52.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 131882217?
The IUPAC name of CID 131882217 (CID 131882217) is not available.
What is the SMILES notation for CID 131882217?
The canonical SMILES for CID 131882217 is Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OC(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O.[Na].[Na].[Na].[Na].
What is the InChIKey of CID 131882217?
The InChIKey is LRHMJGYPWGVFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O12.4Na/c1-19(2)24-11-29(21(5)26(35(24)49)13-39(15-31(41)42)16-32(43)44)38(28-10-8-7-9-23(28)37(51)52-38)30-12-25(20(3)4)36(50)27(22(30)6)14-40(17-33(45)46)18-34(47)48;;;;/h7-12,19-20,49-50H,13-18H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;.
What are the key properties of CID 131882217?
CID 131882217 has a molecular weight of 812.73 g/mol, XLogP of 2.84, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131882217 is sourced from PubChem (CID 131882217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).