trisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate

C29H18Br2N5Na3O13S3 — CID 101405133

IUPACtrisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
SMILESC=C(Br)C(=O)Nc1ccc(C(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(/N=N/c4cc(NC(=O)C(=C)Br)ccc4S(=O)(=O)[O-])c([O-])c23)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C29H21Br2N5O13S3.3Na/c1-13(30)27(38)32-17-5-3-15(4-6-17)29(40)34-21-12-19(50(41,42)43)9-16-10-23(52(47,48)49)25(26(37)24(16)21)36-35-20-11-18(33-28(39)14(2)31)7-8-22(20)51(44,45)46;;;/h3-12,37H,1-2H2,(H,32,38)(H,33,39)(H,34,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3/b36-35+;;;
InChIKeyIRCYJZISJKRUHJ-ZRCOUJIOSA-K
MW969.46 g/mol
LogP-4.66
Rot. Bonds11

About trisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate

trisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (PubChem CID 101405133) has the molecular formula C29H18Br2N5Na3O13S3 and a molecular weight of 969.46 g/mol. Its IUPAC name is trisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Nametrisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
PubChem CID101405133
Molecular FormulaC29H18Br2N5Na3O13S3
Molecular Weight969.46 g/mol
Exact Mass966.81
IUPAC Nametrisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
SMILESC=C(Br)C(=O)Nc1ccc(C(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(/N=N/c4cc(NC(=O)C(=C)Br)ccc4S(=O)(=O)[O-])c([O-])c23)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C29H21Br2N5O13S3.3Na/c1-13(30)27(38)32-17-5-3-15(4-6-17)29(40)34-21-12-19(50(41,42)43)9-16-10-23(52(47,48)49)25(26(37)24(16)21)36-35-20-11-18(33-28(39)14(2)31)7-8-22(20)51(44,45)46;;;/h3-12,37H,1-2H2,(H,32,38)(H,33,39)(H,34,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3/b36-35+;;;
InChIKeyIRCYJZISJKRUHJ-ZRCOUJIOSA-K
XLogP-4.66
TPSA303.85 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.46
LogP ≤ 5-4.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze trisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate with MolForge

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Related Compounds

tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate
CID 170845440
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
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
trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate
CID 170839192
trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 170845985
5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 163786668
5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 5181158
trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate
CID 102269757
tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate
CID 10056806
3-[(5-amino-2-sulfophenyl)diazenyl]-5-benzamido-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135753287
disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
CID 101227538
hexasodium;4-[[8-[[4-[4-[[2-[7-[(4-carboxylatophenyl)diazenyl]-8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl]imino-6-chloro-1H-1,3,5-triazin-4-yl]amino]anilino]-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate
CID 136705280

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
The IUPAC name of 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) is trisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate.
What is the SMILES notation for trisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
The canonical SMILES for trisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is C=C(Br)C(=O)Nc1ccc(C(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(/N=N/c4cc(NC(=O)C(=C)Br)ccc4S(=O)(=O)[O-])c([O-])c23)cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
The InChIKey is IRCYJZISJKRUHJ-ZRCOUJIOSA-K. The full InChI is InChI=1S/C29H21Br2N5O13S3.3Na/c1-13(30)27(38)32-17-5-3-15(4-6-17)29(40)34-21-12-19(50(41,42)43)9-16-10-23(52(47,48)49)25(26(37)24(16)21)36-35-20-11-18(33-28(39)14(2)31)7-8-22(20)51(44,45)46;;;/h3-12,37H,1-2H2,(H,32,38)(H,33,39)(H,34,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3/b36-35+;;;.
What are the key properties of trisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
trisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate has a molecular weight of 969.46 g/mol, XLogP of -4.66, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[[4-(2-bromoprop-2-enoylamino)benzoyl]amino]-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 101405133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).