CID 160551563

C40H44N6O7S2 — CID 160551563

IUPAC—
SMILESCCNOS(=O)(=O)C1CCCC2(C1)N=c1c(=C3C(=O)C(c4ccc5cccc6c5c4NC4(CCCC(CC)C4)N6)=C3O)ccc3cccc(c13)N2.N=S(=O)=O
InChIInChI=1S/C40H43N5O5S.HNO2S/c1-3-23-9-7-19-39(21-23)42-29-13-5-10-24-15-17-27(35(44-39)31(24)29)33-37(46)34(38(33)47)28-18-16-25-11-6-14-30-32(25)36(28)45-40(43-30)20-8-12-26(22-40)51(48,49)50-41-4-2;1-4(2)3/h5-6,10-11,13-18,23,26,41-44,46H,3-4,7-9,12,19-22H2,1-2H3;1H
InChIKeyJYLCJVYTWOWUSI-UHFFFAOYSA-N
MW784.96 g/mol
LogP6.01
Rot. Bonds6

About CID 160551563

CID 160551563 (PubChem CID 160551563) has the molecular formula C40H44N6O7S2 and a molecular weight of 784.96 g/mol.

Molecular Properties

Compound NameCID 160551563
PubChem CID160551563
Molecular FormulaC40H44N6O7S2
Molecular Weight784.96 g/mol
Exact Mass784.27
IUPAC Name—
SMILESCCNOS(=O)(=O)C1CCCC2(C1)N=c1c(=C3C(=O)C(c4ccc5cccc6c5c4NC4(CCCC(CC)C4)N6)=C3O)ccc3cccc(c13)N2.N=S(=O)=O
InChIInChI=1S/C40H43N5O5S.HNO2S/c1-3-23-9-7-19-39(21-23)42-29-13-5-10-24-15-17-27(35(44-39)31(24)29)33-37(46)34(38(33)47)28-18-16-25-11-6-14-30-32(25)36(28)45-40(43-30)20-8-12-26(22-40)51(48,49)50-41-4-2;1-4(2)3/h5-6,10-11,13-18,23,26,41-44,46H,3-4,7-9,12,19-22H2,1-2H3;1H
InChIKeyJYLCJVYTWOWUSI-UHFFFAOYSA-N
XLogP6.01
TPSA199.14 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500784.96
LogP ≤ 56.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160551563?
The IUPAC name of CID 160551563 (CID 160551563) is not available.
What is the SMILES notation for CID 160551563?
The canonical SMILES for CID 160551563 is CCNOS(=O)(=O)C1CCCC2(C1)N=c1c(=C3C(=O)C(c4ccc5cccc6c5c4NC4(CCCC(CC)C4)N6)=C3O)ccc3cccc(c13)N2.N=S(=O)=O.
What is the InChIKey of CID 160551563?
The InChIKey is JYLCJVYTWOWUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N5O5S.HNO2S/c1-3-23-9-7-19-39(21-23)42-29-13-5-10-24-15-17-27(35(44-39)31(24)29)33-37(46)34(38(33)47)28-18-16-25-11-6-14-30-32(25)36(28)45-40(43-30)20-8-12-26(22-40)51(48,49)50-41-4-2;1-4(2)3/h5-6,10-11,13-18,23,26,41-44,46H,3-4,7-9,12,19-22H2,1-2H3;1H.
What are the key properties of CID 160551563?
CID 160551563 has a molecular weight of 784.96 g/mol, XLogP of 6.01, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160551563 is sourced from PubChem (CID 160551563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).