CID 6331086

C45H40N10NaO23S6 — CID 6331086

IUPAC—
SMILESCn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)n(C)c1.[Na]
InChIInChI=1S/C45H40N10O23S6.Na/c1-52-17-21(9-33(52)43(58)50-29-5-7-35(81(67,68)69)27-13-25(79(61,62)63)15-37(39(27)29)83(73,74)75)46-41(56)31-11-23(19-54(31)3)48-45(60)49-24-12-32(55(4)20-24)42(57)47-22-10-34(53(2)18-22)44(59)51-30-6-8-36(82(70,71)72)28-14-26(80(64,65)66)16-38(40(28)30)84(76,77)78;/h5-20H,1-4H3,(H,46,56)(H,47,57)(H,50,58)(H,51,59)(H2,48,49,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78);
InChIKeyMVUNWRSDCDUAKP-UHFFFAOYSA-N
MW1304.25 g/mol
LogP3.10
Rot. Bonds16

About CID 6331086

CID 6331086 (PubChem CID 6331086) has the molecular formula C45H40N10NaO23S6 and a molecular weight of 1304.25 g/mol.

Molecular Properties

Compound NameCID 6331086
PubChem CID6331086
Molecular FormulaC45H40N10NaO23S6
Molecular Weight1304.25 g/mol
Exact Mass1303.05
IUPAC Name—
SMILESCn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)n(C)c1.[Na]
InChIInChI=1S/C45H40N10O23S6.Na/c1-52-17-21(9-33(52)43(58)50-29-5-7-35(81(67,68)69)27-13-25(79(61,62)63)15-37(39(27)29)83(73,74)75)46-41(56)31-11-23(19-54(31)3)48-45(60)49-24-12-32(55(4)20-24)42(57)47-22-10-34(53(2)18-22)44(59)51-30-6-8-36(82(70,71)72)28-14-26(80(64,65)66)16-38(40(28)30)84(76,77)78;/h5-20H,1-4H3,(H,46,56)(H,47,57)(H,50,58)(H,51,59)(H2,48,49,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78);
InChIKeyMVUNWRSDCDUAKP-UHFFFAOYSA-N
XLogP3.10
TPSA503.47 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001304.25
LogP ≤ 53.10
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 6331086?
The IUPAC name of CID 6331086 (CID 6331086) is not available.
What is the SMILES notation for CID 6331086?
The canonical SMILES for CID 6331086 is Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)n(C)c1.[Na].
What is the InChIKey of CID 6331086?
The InChIKey is MVUNWRSDCDUAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N10O23S6.Na/c1-52-17-21(9-33(52)43(58)50-29-5-7-35(81(67,68)69)27-13-25(79(61,62)63)15-37(39(27)29)83(73,74)75)46-41(56)31-11-23(19-54(31)3)48-45(60)49-24-12-32(55(4)20-24)42(57)47-22-10-34(53(2)18-22)44(59)51-30-6-8-36(82(70,71)72)28-14-26(80(64,65)66)16-38(40(28)30)84(76,77)78;/h5-20H,1-4H3,(H,46,56)(H,47,57)(H,50,58)(H,51,59)(H2,48,49,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78);.
What are the key properties of CID 6331086?
CID 6331086 has a molecular weight of 1304.25 g/mol, XLogP of 3.10, 16 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6331086 is sourced from PubChem (CID 6331086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).