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

C49H35N11Na6O27S8 — CID 101364110

IUPAChexasodium;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
SMILESNc1c(/N=N/c2ccc(S(=O)(=O)CCO)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+]
InChIInChI=1S/C49H41N11O27S8.6Na/c50-41-39-25(19-35(91(72,73)74)43(41)57-53-28-5-10-31(11-6-28)88(65,66)17-15-61)21-37(93(78,79)80)45(47(39)62)59-55-27-3-1-24(2-4-27)49(64)52-30-9-14-34(90(69,70)71)33(23-30)56-60-46-38(94(81,82)83)22-26-20-36(92(75,76)77)44(42(51)40(26)48(46)63)58-54-29-7-12-32(13-8-29)89(67,68)18-16-87-95(84,85)86;;;;;;/h1-14,19-23,61-63H,15-18,50-51H2,(H,52,64)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86);;;;;;/q;6*+1/p-6/b57-53+,58-54+,59-55+,60-56+;;;;;;
InChIKeyYREDXPRGDMDSPW-KBRJKCIASA-H
MW1604.34 g/mol
LogP-13.54
Rot. Bonds23

About 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

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 (PubChem CID 101364110) has the molecular formula C49H35N11Na6O27S8 and a molecular weight of 1604.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehexasodium;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
PubChem CID101364110
Molecular FormulaC49H35N11Na6O27S8
Molecular Weight1604.34 g/mol
Exact Mass1602.89
IUPAC Namehexasodium;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
SMILESNc1c(/N=N/c2ccc(S(=O)(=O)CCO)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+]
InChIInChI=1S/C49H41N11O27S8.6Na/c50-41-39-25(19-35(91(72,73)74)43(41)57-53-28-5-10-31(11-6-28)88(65,66)17-15-61)21-37(93(78,79)80)45(47(39)62)59-55-27-3-1-24(2-4-27)49(64)52-30-9-14-34(90(69,70)71)33(23-30)56-60-46-38(94(81,82)83)22-26-20-36(92(75,76)77)44(42(51)40(26)48(46)63)58-54-29-7-12-32(13-8-29)89(67,68)18-16-87-95(84,85)86;;;;;;/h1-14,19-23,61-63H,15-18,50-51H2,(H,52,64)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86);;;;;;/q;6*+1/p-6/b57-53+,58-54+,59-55+,60-56+;;;;;;
InChIKeyYREDXPRGDMDSPW-KBRJKCIASA-H
XLogP-13.54
TPSA661.42 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds23
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001604.34
LogP ≤ 5-13.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

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 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 with MolForge

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Related Compounds

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
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
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-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 143998711
2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 21028687
4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135984618
trisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 101405133
CID 170841345
CID 170841345
4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
CID 136503741
disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 170845884
4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137274565

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c(/N=N/c2ccc(S(=O)(=O)CCO)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+].
What is the InChIKey of 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?
The InChIKey is YREDXPRGDMDSPW-KBRJKCIASA-H. The full InChI is InChI=1S/C49H41N11O27S8.6Na/c50-41-39-25(19-35(91(72,73)74)43(41)57-53-28-5-10-31(11-6-28)88(65,66)17-15-61)21-37(93(78,79)80)45(47(39)62)59-55-27-3-1-24(2-4-27)49(64)52-30-9-14-34(90(69,70)71)33(23-30)56-60-46-38(94(81,82)83)22-26-20-36(92(75,76)77)44(42(51)40(26)48(46)63)58-54-29-7-12-32(13-8-29)89(67,68)18-16-87-95(84,85)86;;;;;;/h1-14,19-23,61-63H,15-18,50-51H2,(H,52,64)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86);;;;;;/q;6*+1/p-6/b57-53+,58-54+,59-55+,60-56+;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1604.34 g/mol, XLogP of -13.54, 23 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101364110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).