disodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate

C32H40N4Na2O9S2 — CID 101267860

IUPACdisodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate
SMILESCCCCCCCCC/C([O-])=N/c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(CCCCC/C=N\O)cc3)c([O-])c12.[Na+].[Na+]
InChIInChI=1S/C32H42N4O9S2.2Na/c1-2-3-4-5-6-7-11-14-29(37)34-27-22-26(46(40,41)42)20-24-21-28(47(43,44)45)31(32(38)30(24)27)36-35-25-17-15-23(16-18-25)13-10-8-9-12-19-33-39;;/h15-22,38-39H,2-14H2,1H3,(H,34,37)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2/b33-19-,36-35+;;
InChIKeyCIIDCBHSRFSPMH-XFIKNULBSA-L
MW734.81 g/mol
LogP0.92
Rot. Bonds19

About disodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate

disodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate (PubChem CID 101267860) has the molecular formula C32H40N4Na2O9S2 and a molecular weight of 734.81 g/mol. Its IUPAC name is disodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate.

Molecular Properties

Compound Namedisodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate
PubChem CID101267860
Molecular FormulaC32H40N4Na2O9S2
Molecular Weight734.81 g/mol
Exact Mass734.20
IUPAC Namedisodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate
SMILESCCCCCCCCC/C([O-])=N/c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(CCCCC/C=N\O)cc3)c([O-])c12.[Na+].[Na+]
InChIInChI=1S/C32H42N4O9S2.2Na/c1-2-3-4-5-6-7-11-14-29(37)34-27-22-26(46(40,41)42)20-24-21-28(47(43,44)45)31(32(38)30(24)27)36-35-25-17-15-23(16-18-25)13-10-8-9-12-19-33-39;;/h15-22,38-39H,2-14H2,1H3,(H,34,37)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2/b33-19-,36-35+;;
InChIKeyCIIDCBHSRFSPMH-XFIKNULBSA-L
XLogP0.92
TPSA224.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.81
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136898111
disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
CID 101234625
disodium;8-amino-2-[[4-[4-[(8-amino-1-oxido-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 170850178
disodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate
CID 102269607
trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-4-ethenylsulfonylbutanimidate
CID 101282952
trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
CID 102060012
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 136714812

Frequently Asked Questions

What is the IUPAC name of disodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate?
The IUPAC name of disodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate (CID 101267860) is disodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate.
What is the SMILES notation for disodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate?
The canonical SMILES for disodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate is CCCCCCCCC/C([O-])=N/c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(CCCCC/C=N\O)cc3)c([O-])c12.[Na+].[Na+].
What is the InChIKey of disodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate?
The InChIKey is CIIDCBHSRFSPMH-XFIKNULBSA-L. The full InChI is InChI=1S/C32H42N4O9S2.2Na/c1-2-3-4-5-6-7-11-14-29(37)34-27-22-26(46(40,41)42)20-24-21-28(47(43,44)45)31(32(38)30(24)27)36-35-25-17-15-23(16-18-25)13-10-8-9-12-19-33-39;;/h15-22,38-39H,2-14H2,1H3,(H,34,37)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2/b33-19-,36-35+;;.
What are the key properties of disodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate?
disodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate has a molecular weight of 734.81 g/mol, XLogP of 0.92, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-[7-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]decanimidate is sourced from PubChem (CID 101267860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).