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

C98H64N12O34S8-8 — CID 159377635

IUPAC6-[[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
SMILESO=C(Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3)c2)c1)Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3)c2)c1.O=C(Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3)c2)c1)Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3)c2)c1
InChIInChI=1S/2C49H36N6O17S4/c56-45(50-33-9-1-5-29(17-33)47(58)52-37-15-13-27-21-39(73(61,62)63)25-43(41(27)23-37)75(67,68)69)31-7-3-11-35(19-31)54-49(60)55-36-12-4-8-32(20-36)46(57)51-34-10-2-6-30(18-34)48(59)53-38-16-14-28-22-40(74(64,65)66)26-44(42(28)24-38)76(70,71)72;56-45(50-33-9-1-5-27(17-33)47(58)52-37-13-15-41-31(21-37)23-39(73(61,62)63)25-43(41)75(67,68)69)29-7-3-11-35(19-29)54-49(60)55-36-12-4-8-30(20-36)46(57)51-34-10-2-6-28(18-34)48(59)53-38-14-16-42-32(22-38)24-40(74(64,65)66)26-44(42)76(70,71)72/h2*1-26H,(H,50,56)(H,51,57)(H,52,58)(H,53,59)(H2,54,55,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/p-8
InChIKeyLKNCFPYSIKOXLU-UHFFFAOYSA-F
MW2210.18 g/mol
LogP12.53
Rot. Bonds28

About 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

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 (PubChem CID 159377635) has the molecular formula C98H64N12O34S8-8 and a molecular weight of 2210.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID159377635
Molecular FormulaC98H64N12O34S8-8
Molecular Weight2210.18 g/mol
Exact Mass2208.15
IUPAC Name6-[[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
SMILESO=C(Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3)c2)c1)Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3)c2)c1.O=C(Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3)c2)c1)Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3)c2)c1
InChIInChI=1S/2C49H36N6O17S4/c56-45(50-33-9-1-5-29(17-33)47(58)52-37-15-13-27-21-39(73(61,62)63)25-43(41(27)23-37)75(67,68)69)31-7-3-11-35(19-31)54-49(60)55-36-12-4-8-32(20-36)46(57)51-34-10-2-6-30(18-34)48(59)53-38-16-14-28-22-40(74(64,65)66)26-44(42(28)24-38)76(70,71)72;56-45(50-33-9-1-5-27(17-33)47(58)52-37-13-15-41-31(21-37)23-39(73(61,62)63)25-43(41)75(67,68)69)29-7-3-11-35(19-29)54-49(60)55-36-12-4-8-30(20-36)46(57)51-34-10-2-6-28(18-34)48(59)53-38-14-16-42-32(22-38)24-40(74(64,65)66)26-44(42)76(70,71)72/h2*1-26H,(H,50,56)(H,51,57)(H,52,58)(H,53,59)(H2,54,55,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/p-8
InChIKeyLKNCFPYSIKOXLU-UHFFFAOYSA-F
XLogP12.53
TPSA772.66 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds28
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002210.18
LogP ≤ 512.53
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate
CID 161310977
7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 11788083
6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 59085170
6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate
CID 58716207
6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 88804635
5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 20564527
tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate
CID 10056806
disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate
CID 11714927
potassium 6-[[4-[[4-[[5-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-4-sulfonaphthalene-2-sulfonate
CID 90661263
tetrasodium;6-[[7-[(5,8-disulfonatonaphthalen-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,4-disulfonate
CID 21053612
tetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate
CID 12020802
pentasodium;3-[[4-[(5,7-disulfonatonaphthalen-2-yl)amino]-6-[(5-sulfonato-7H-naphthalen-7-id-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate
CID 23554171

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3)c2)c1)Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3)c2)c1.O=C(Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3)c2)c1)Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3)c2)c1.
What is the InChIKey of 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?
The InChIKey is LKNCFPYSIKOXLU-UHFFFAOYSA-F. The full InChI is InChI=1S/2C49H36N6O17S4/c56-45(50-33-9-1-5-29(17-33)47(58)52-37-15-13-27-21-39(73(61,62)63)25-43(41(27)23-37)75(67,68)69)31-7-3-11-35(19-31)54-49(60)55-36-12-4-8-32(20-36)46(57)51-34-10-2-6-30(18-34)48(59)53-38-16-14-28-22-40(74(64,65)66)26-44(42(28)24-38)76(70,71)72;56-45(50-33-9-1-5-27(17-33)47(58)52-37-13-15-41-31(21-37)23-39(73(61,62)63)25-43(41)75(67,68)69)29-7-3-11-35(19-29)54-49(60)55-36-12-4-8-30(20-36)46(57)51-34-10-2-6-28(18-34)48(59)53-38-14-16-42-32(22-38)24-40(74(64,65)66)26-44(42)76(70,71)72/h2*1-26H,(H,50,56)(H,51,57)(H,52,58)(H,53,59)(H2,54,55,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/p-8.
What are the key properties of 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?
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 has a molecular weight of 2210.18 g/mol, XLogP of 12.53, 28 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159377635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).