pentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate

C51H34N7Na5O19S5 — CID 59917904

IUPACpentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate
SMILESCc1ccc(C(=O)Nc2ccc(OS(=O)[O-])c3c[c-]cc(SON=O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(OS(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C51H38N7O19S5.5Na/c1-26-12-14-30(49(61)54-37-16-18-41(75-79(65)66)35-10-5-11-43(45(35)37)78-77-58-64)22-39(26)56-47(59)28-6-3-8-32(20-28)52-51(63)53-33-9-4-7-29(21-33)48(60)57-40-23-31(15-13-27(40)2)50(62)55-38-17-19-42(76-80(67)68)36-24-34(81(69,70)71)25-44(46(36)38)82(72,73)74;;;;;/h3-4,6-25H,1-2H3,(H,54,61)(H,55,62)(H,56,59)(H,57,60)(H,65,66)(H,67,68)(H2,52,53,63)(H,69,70,71)(H,72,73,74);;;;;/q-1;5*+1/p-4
InChIKeyVYNRJQLFRNWKBD-UHFFFAOYSA-J
MW1324.15 g/mol
LogP-7.06
Rot. Bonds19

About pentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate

pentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate (PubChem CID 59917904) has the molecular formula C51H34N7Na5O19S5 and a molecular weight of 1324.15 g/mol. Its IUPAC name is pentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate.

Molecular Properties

Compound Namepentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate
PubChem CID59917904
Molecular FormulaC51H34N7Na5O19S5
Molecular Weight1324.15 g/mol
Exact Mass1323.00
IUPAC Namepentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate
SMILESCc1ccc(C(=O)Nc2ccc(OS(=O)[O-])c3c[c-]cc(SON=O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(OS(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C51H38N7O19S5.5Na/c1-26-12-14-30(49(61)54-37-16-18-41(75-79(65)66)35-10-5-11-43(45(35)37)78-77-58-64)22-39(26)56-47(59)28-6-3-8-32(20-28)52-51(63)53-33-9-4-7-29(21-33)48(60)57-40-23-31(15-13-27(40)2)50(62)55-38-17-19-42(76-80(67)68)36-24-34(81(69,70)71)25-44(46(36)38)82(72,73)74;;;;;/h3-4,6-25H,1-2H3,(H,54,61)(H,55,62)(H,56,59)(H,57,60)(H,65,66)(H,67,68)(H2,52,53,63)(H,69,70,71)(H,72,73,74);;;;;/q-1;5*+1/p-4
InChIKeyVYNRJQLFRNWKBD-UHFFFAOYSA-J
XLogP-7.06
TPSA409.31 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001324.15
LogP ≤ 5-7.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze pentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate with MolForge

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Related Compounds

4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate
CID 58766615
4-[[3-[[3-[[3-[[5-[(4,6-dimethyl-8-sulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-methylnaphthalene-1,7-disulfonate
CID 157205208
hexasodium;8-[[4-propan-2-yl-3-[[3-[[3-[[2-propan-2-yl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate
CID 10080218
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 177289223
disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate
CID 11714927
tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate
CID 161310977
(2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 45101500
8-[[3-[[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 4466
6-[[3-[[3-[[3-[[3-[(5,7-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonate;7-[[3-[[3-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonate
CID 159377635
sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate
CID 90661305
tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate
CID 10056806
CID 171342060
CID 171342060

Frequently Asked Questions

What is the IUPAC name of pentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate?
The IUPAC name of pentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate (CID 59917904) is pentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate.
What is the SMILES notation for pentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate?
The canonical SMILES for pentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate is Cc1ccc(C(=O)Nc2ccc(OS(=O)[O-])c3c[c-]cc(SON=O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(OS(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate?
The InChIKey is VYNRJQLFRNWKBD-UHFFFAOYSA-J. The full InChI is InChI=1S/C51H38N7O19S5.5Na/c1-26-12-14-30(49(61)54-37-16-18-41(75-79(65)66)35-10-5-11-43(45(35)37)78-77-58-64)22-39(26)56-47(59)28-6-3-8-32(20-28)52-51(63)53-33-9-4-7-29(21-33)48(60)57-40-23-31(15-13-27(40)2)50(62)55-38-17-19-42(76-80(67)68)36-24-34(81(69,70)71)25-44(46(36)38)82(72,73)74;;;;;/h3-4,6-25H,1-2H3,(H,54,61)(H,55,62)(H,56,59)(H,57,60)(H,65,66)(H,67,68)(H2,52,53,63)(H,69,70,71)(H,72,73,74);;;;;/q-1;5*+1/p-4.
What are the key properties of pentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate?
pentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate has a molecular weight of 1324.15 g/mol, XLogP of -7.06, 19 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(8-nitrosooxysulfanyl-4-sulfinatooxy-6H-naphthalen-6-id-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]-5-sulfinatooxynaphthalene-1,3-disulfonate is sourced from PubChem (CID 59917904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).