hexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate

C45H26N10Na6O21S6 — CID 5464587

IUPAChexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N\Nc1ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc1S(=O)(=O)[O-])C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N\Nc1ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc1S(=O)(=O)[O-])C2=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C45H32N10O21S6.6Na/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64;;;;;;/h1-22,52-53H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;/q;6*+1/p-6/b50-48+,51-49+,54-41+,55-42+;;;;;;
InChIKeyLDCKXVAPQFUIOI-MISQYDSBSA-H
MW1373.09 g/mol
LogP-13.10
Rot. Bonds16

About hexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate

hexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate (PubChem CID 5464587) has the molecular formula C45H26N10Na6O21S6 and a molecular weight of 1373.09 g/mol. Its IUPAC name is hexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate.

Molecular Properties

Compound Namehexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate
PubChem CID5464587
Molecular FormulaC45H26N10Na6O21S6
Molecular Weight1373.09 g/mol
Exact Mass1371.90
IUPAC Namehexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N\Nc1ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc1S(=O)(=O)[O-])C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N\Nc1ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc1S(=O)(=O)[O-])C2=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C45H32N10O21S6.6Na/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64;;;;;;/h1-22,52-53H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;/q;6*+1/p-6/b50-48+,51-49+,54-41+,55-42+;;;;;;
InChIKeyLDCKXVAPQFUIOI-MISQYDSBSA-H
XLogP-13.10
TPSA516.69 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001373.09
LogP ≤ 5-13.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate?
The IUPAC name of hexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate (CID 5464587) is hexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate.
What is the SMILES notation for hexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate?
The canonical SMILES for hexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate is O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N\Nc1ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc1S(=O)(=O)[O-])C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N\Nc1ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc1S(=O)(=O)[O-])C2=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate?
The InChIKey is LDCKXVAPQFUIOI-MISQYDSBSA-H. The full InChI is InChI=1S/C45H32N10O21S6.6Na/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64;;;;;;/h1-22,52-53H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;/q;6*+1/p-6/b50-48+,51-49+,54-41+,55-42+;;;;;;.
What are the key properties of hexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate?
hexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate has a molecular weight of 1373.09 g/mol, XLogP of -13.10, 16 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate is sourced from PubChem (CID 5464587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).