CID 157462080

C43H49N4NaO7S2 — CID 157462080

IUPAC—
SMILESC.C#CCCC1(CCOc2ccc3cc([C@H](C)C(=O)OC)ccc3c2)N=N1.C#CCCC1(CCOc2ccc3cc([C@H](C)C(=O)OC)ccc3c2)N=N1.S=S.[Na+].[OH-]
InChIInChI=1S/2C21H22N2O3.CH4.Na.H2O.S2/c2*1-4-5-10-21(22-23-21)11-12-26-19-9-8-17-13-16(6-7-18(17)14-19)15(2)20(24)25-3;;;;1-2/h2*1,6-9,13-15H,5,10-12H2,2-3H3;1H4;;1H2;/q;;;+1;;/p-1/t2*15-;;;;/m00..../s1
InChIKeyBUASDAIVRNNUAN-MDFYTIFLSA-M
MW821.01 g/mol
LogP6.38
Rot. Bonds16

About CID 157462080

CID 157462080 (PubChem CID 157462080) has the molecular formula C43H49N4NaO7S2 and a molecular weight of 821.01 g/mol.

Molecular Properties

Compound NameCID 157462080
PubChem CID157462080
Molecular FormulaC43H49N4NaO7S2
Molecular Weight821.01 g/mol
Exact Mass820.29
IUPAC Name—
SMILESC.C#CCCC1(CCOc2ccc3cc([C@H](C)C(=O)OC)ccc3c2)N=N1.C#CCCC1(CCOc2ccc3cc([C@H](C)C(=O)OC)ccc3c2)N=N1.S=S.[Na+].[OH-]
InChIInChI=1S/2C21H22N2O3.CH4.Na.H2O.S2/c2*1-4-5-10-21(22-23-21)11-12-26-19-9-8-17-13-16(6-7-18(17)14-19)15(2)20(24)25-3;;;;1-2/h2*1,6-9,13-15H,5,10-12H2,2-3H3;1H4;;1H2;/q;;;+1;;/p-1/t2*15-;;;;/m00..../s1
InChIKeyBUASDAIVRNNUAN-MDFYTIFLSA-M
XLogP6.38
TPSA150.50 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.01
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157462080?
The IUPAC name of CID 157462080 (CID 157462080) is not available.
What is the SMILES notation for CID 157462080?
The canonical SMILES for CID 157462080 is C.C#CCCC1(CCOc2ccc3cc([C@H](C)C(=O)OC)ccc3c2)N=N1.C#CCCC1(CCOc2ccc3cc([C@H](C)C(=O)OC)ccc3c2)N=N1.S=S.[Na+].[OH-].
What is the InChIKey of CID 157462080?
The InChIKey is BUASDAIVRNNUAN-MDFYTIFLSA-M. The full InChI is InChI=1S/2C21H22N2O3.CH4.Na.H2O.S2/c2*1-4-5-10-21(22-23-21)11-12-26-19-9-8-17-13-16(6-7-18(17)14-19)15(2)20(24)25-3;;;;1-2/h2*1,6-9,13-15H,5,10-12H2,2-3H3;1H4;;1H2;/q;;;+1;;/p-1/t2*15-;;;;/m00..../s1.
What are the key properties of CID 157462080?
CID 157462080 has a molecular weight of 821.01 g/mol, XLogP of 6.38, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157462080 is sourced from PubChem (CID 157462080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).