heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate

C49H34N11Na7O30S9 — CID 101364112

IUPACheptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
SMILESNc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc(C(=O)Nc4ccc(S(=O)(=O)[O-])c(/N=N/c5c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])c(/N=N/c7ccc(S(=O)(=O)CCOS(=O)(=O)O)cc7)c(N)c6c5[O-])c4)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C49H41N11O30S9.7Na/c50-41-39-25(19-35(94(71,72)73)43(41)57-53-28-5-10-31(11-6-28)91(64,65)17-15-89-98(83,84)85)21-37(96(77,78)79)45(47(39)61)59-55-27-3-1-24(2-4-27)49(63)52-30-9-14-34(93(68,69)70)33(23-30)56-60-46-38(97(80,81)82)22-26-20-36(95(74,75)76)44(42(51)40(26)48(46)62)58-54-29-7-12-32(13-8-29)92(66,67)18-16-90-99(86,87)88;;;;;;;/h1-14,19-23,61-62H,15-18,50-51H2,(H,52,63)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88);;;;;;;/q;7*+1/p-7/b57-53+,58-54+,59-55+,60-56+;;;;;;;
InChIKeyICEVZMZPYMQTTQ-NXCWRAPQSA-G
MW1706.39 g/mol
LogP-17.05
Rot. Bonds25

About heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate

heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate (PubChem CID 101364112) has the molecular formula C49H34N11Na7O30S9 and a molecular weight of 1706.39 g/mol. Its IUPAC name is heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

Compound Nameheptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
PubChem CID101364112
Molecular FormulaC49H34N11Na7O30S9
Molecular Weight1706.39 g/mol
Exact Mass1704.82
IUPAC Nameheptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
SMILESNc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc(C(=O)Nc4ccc(S(=O)(=O)[O-])c(/N=N/c5c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])c(/N=N/c7ccc(S(=O)(=O)CCOS(=O)(=O)O)cc7)c(N)c6c5[O-])c4)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C49H41N11O30S9.7Na/c50-41-39-25(19-35(94(71,72)73)43(41)57-53-28-5-10-31(11-6-28)91(64,65)17-15-89-98(83,84)85)21-37(96(77,78)79)45(47(39)61)59-55-27-3-1-24(2-4-27)49(63)52-30-9-14-34(93(68,69)70)33(23-30)56-60-46-38(97(80,81)82)22-26-20-36(95(74,75)76)44(42(51)40(26)48(46)62)58-54-29-7-12-32(13-8-29)92(66,67)18-16-90-99(86,87)88;;;;;;;/h1-14,19-23,61-62H,15-18,50-51H2,(H,52,63)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88);;;;;;;/q;7*+1/p-7/b57-53+,58-54+,59-55+,60-56+;;;;;;;
InChIKeyICEVZMZPYMQTTQ-NXCWRAPQSA-G
XLogP-17.05
TPSA707.62 Ų
H-Bond Donors5
H-Bond Acceptors38
Rotatable Bonds25
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001706.39
LogP ≤ 5-17.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate with MolForge

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Related Compounds

hexasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3-sulfo-6-sulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxidonaphthalene-2,7-disulfonate
CID 101364110
tetrasodium;4-amino-5-hydroxy-3,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135571104
trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 170853937
5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136898726
2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 21028687
disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 170845884
5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 143998711
trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane
CID 159130918
trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 161286527
oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate
CID 158155251
oxidanium;tetrasodium;4-amino-5-hydroxy-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfido-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 159392404
4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135984618

Frequently Asked Questions

What is the IUPAC name of heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?
The IUPAC name of heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate (CID 101364112) is heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate.
What is the SMILES notation for heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?
The canonical SMILES for heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate is Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc(C(=O)Nc4ccc(S(=O)(=O)[O-])c(/N=N/c5c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])c(/N=N/c7ccc(S(=O)(=O)CCOS(=O)(=O)O)cc7)c(N)c6c5[O-])c4)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?
The InChIKey is ICEVZMZPYMQTTQ-NXCWRAPQSA-G. The full InChI is InChI=1S/C49H41N11O30S9.7Na/c50-41-39-25(19-35(94(71,72)73)43(41)57-53-28-5-10-31(11-6-28)91(64,65)17-15-89-98(83,84)85)21-37(96(77,78)79)45(47(39)61)59-55-27-3-1-24(2-4-27)49(63)52-30-9-14-34(93(68,69)70)33(23-30)56-60-46-38(97(80,81)82)22-26-20-36(95(74,75)76)44(42(51)40(26)48(46)62)58-54-29-7-12-32(13-8-29)92(66,67)18-16-90-99(86,87)88;;;;;;;/h1-14,19-23,61-62H,15-18,50-51H2,(H,52,63)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88);;;;;;;/q;7*+1/p-7/b57-53+,58-54+,59-55+,60-56+;;;;;;;.
What are the key properties of heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?
heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 1706.39 g/mol, XLogP of -17.05, 25 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 101364112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).