2-diazonio-4-[4-[1-[4-(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxyphenyl]cyclopentyl]phenoxy]sulfonylnaphthalen-1-olate

C37H26N4O8S2 — CID 59266998

IUPAC2-diazonio-4-[4-[1-[4-(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxyphenyl]cyclopentyl]phenoxy]sulfonylnaphthalen-1-olate
SMILESN#[N+]c1cc(S(=O)(=O)Oc2ccc(C3(c4ccc(OS(=O)(=O)c5cc([N+]#N)c([O-])c6ccccc56)cc4)CCCC3)cc2)c2ccccc2c1[O-]
InChIInChI=1S/C37H26N4O8S2/c38-40-31-21-33(27-7-1-3-9-29(27)35(31)42)50(44,45)48-25-15-11-23(12-16-25)37(19-5-6-20-37)24-13-17-26(18-14-24)49-51(46,47)34-22-32(41-39)36(43)30-10-4-2-8-28(30)34/h1-4,7-18,21-22H,5-6,19-20H2
InChIKeyNVQPMKJMVJVTEE-UHFFFAOYSA-N
MW718.77 g/mol
LogP7.50
Rot. Bonds8

About 2-diazonio-4-[4-[1-[4-(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxyphenyl]cyclopentyl]phenoxy]sulfonylnaphthalen-1-olate

2-diazonio-4-[4-[1-[4-(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxyphenyl]cyclopentyl]phenoxy]sulfonylnaphthalen-1-olate (PubChem CID 59266998) has the molecular formula C37H26N4O8S2 and a molecular weight of 718.77 g/mol. Its IUPAC name is 2-diazonio-4-[4-[1-[4-(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxyphenyl]cyclopentyl]phenoxy]sulfonylnaphthalen-1-olate.

Molecular Properties

Compound Name2-diazonio-4-[4-[1-[4-(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxyphenyl]cyclopentyl]phenoxy]sulfonylnaphthalen-1-olate
PubChem CID59266998
Molecular FormulaC37H26N4O8S2
Molecular Weight718.77 g/mol
Exact Mass718.12
IUPAC Name2-diazonio-4-[4-[1-[4-(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxyphenyl]cyclopentyl]phenoxy]sulfonylnaphthalen-1-olate
SMILESN#[N+]c1cc(S(=O)(=O)Oc2ccc(C3(c4ccc(OS(=O)(=O)c5cc([N+]#N)c([O-])c6ccccc56)cc4)CCCC3)cc2)c2ccccc2c1[O-]
InChIInChI=1S/C37H26N4O8S2/c38-40-31-21-33(27-7-1-3-9-29(27)35(31)42)50(44,45)48-25-15-11-23(12-16-25)37(19-5-6-20-37)24-13-17-26(18-14-24)49-51(46,47)34-22-32(41-39)36(43)30-10-4-2-8-28(30)34/h1-4,7-18,21-22H,5-6,19-20H2
InChIKeyNVQPMKJMVJVTEE-UHFFFAOYSA-N
XLogP7.50
TPSA189.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.77
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazonio-4-[4-[1-[4-(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxyphenyl]cyclopentyl]phenoxy]sulfonylnaphthalen-1-olate?
The IUPAC name of 2-diazonio-4-[4-[1-[4-(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxyphenyl]cyclopentyl]phenoxy]sulfonylnaphthalen-1-olate (CID 59266998) is 2-diazonio-4-[4-[1-[4-(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxyphenyl]cyclopentyl]phenoxy]sulfonylnaphthalen-1-olate.
What is the SMILES notation for 2-diazonio-4-[4-[1-[4-(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxyphenyl]cyclopentyl]phenoxy]sulfonylnaphthalen-1-olate?
The canonical SMILES for 2-diazonio-4-[4-[1-[4-(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxyphenyl]cyclopentyl]phenoxy]sulfonylnaphthalen-1-olate is N#[N+]c1cc(S(=O)(=O)Oc2ccc(C3(c4ccc(OS(=O)(=O)c5cc([N+]#N)c([O-])c6ccccc56)cc4)CCCC3)cc2)c2ccccc2c1[O-].
What is the InChIKey of 2-diazonio-4-[4-[1-[4-(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxyphenyl]cyclopentyl]phenoxy]sulfonylnaphthalen-1-olate?
The InChIKey is NVQPMKJMVJVTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N4O8S2/c38-40-31-21-33(27-7-1-3-9-29(27)35(31)42)50(44,45)48-25-15-11-23(12-16-25)37(19-5-6-20-37)24-13-17-26(18-14-24)49-51(46,47)34-22-32(41-39)36(43)30-10-4-2-8-28(30)34/h1-4,7-18,21-22H,5-6,19-20H2.
What are the key properties of 2-diazonio-4-[4-[1-[4-(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxyphenyl]cyclopentyl]phenoxy]sulfonylnaphthalen-1-olate?
2-diazonio-4-[4-[1-[4-(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxyphenyl]cyclopentyl]phenoxy]sulfonylnaphthalen-1-olate has a molecular weight of 718.77 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazonio-4-[4-[1-[4-(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxyphenyl]cyclopentyl]phenoxy]sulfonylnaphthalen-1-olate is sourced from PubChem (CID 59266998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).