tetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate

C47H36N10Na4O15S2 — CID 136688685

IUPACtetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate
SMILESCn1cc(/N=C(\[O-])Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6cc(C(=O)[O-])cc(C(=O)[O-])c6c5)n(C)c4)n(C)c3)n(C)c2)cc1C(=O)Nc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c2c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C47H40N10O15S2.4Na/c1-54-19-28(14-36(54)41(58)48-26-7-5-23-9-25(45(62)63)11-35(46(64)65)33(23)12-26)50-43(60)37-15-29(20-55(37)2)51-44(61)39-17-31(22-57(39)4)53-47(66)52-30-16-38(56(3)21-30)42(59)49-27-8-6-24-10-32(73(67,68)69)18-40(34(24)13-27)74(70,71)72;;;;/h5-22H,1-4H3,(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,62,63)(H,64,65)(H2,52,53,66)(H,67,68,69)(H,70,71,72);;;;/q;4*+1/p-4
InChIKeyZHXWYVMFWBAVHD-UHFFFAOYSA-J
MW1136.95 g/mol
LogP-10.29
Rot. Bonds14

About tetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate

tetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate (PubChem CID 136688685) has the molecular formula C47H36N10Na4O15S2 and a molecular weight of 1136.95 g/mol. Its IUPAC name is tetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate.

Molecular Properties

Compound Nametetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate
PubChem CID136688685
Molecular FormulaC47H36N10Na4O15S2
Molecular Weight1136.95 g/mol
Exact Mass1136.14
IUPAC Nametetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate
SMILESCn1cc(/N=C(\[O-])Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6cc(C(=O)[O-])cc(C(=O)[O-])c6c5)n(C)c4)n(C)c3)n(C)c2)cc1C(=O)Nc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c2c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C47H40N10O15S2.4Na/c1-54-19-28(14-36(54)41(58)48-26-7-5-23-9-25(45(62)63)11-35(46(64)65)33(23)12-26)50-43(60)37-15-29(20-55(37)2)51-44(61)39-17-31(22-57(39)4)53-47(66)52-30-16-38(56(3)21-30)42(59)49-27-8-6-24-10-32(73(67,68)69)18-40(34(24)13-27)74(70,71)72;;;;/h5-22H,1-4H3,(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,62,63)(H,64,65)(H2,52,53,66)(H,67,68,69)(H,70,71,72);;;;/q;4*+1/p-4
InChIKeyZHXWYVMFWBAVHD-UHFFFAOYSA-J
XLogP-10.29
TPSA375.40 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.95
LogP ≤ 5-10.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate?
The IUPAC name of tetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate (CID 136688685) is tetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate.
What is the SMILES notation for tetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate?
The canonical SMILES for tetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate is Cn1cc(/N=C(\[O-])Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6cc(C(=O)[O-])cc(C(=O)[O-])c6c5)n(C)c4)n(C)c3)n(C)c2)cc1C(=O)Nc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c2c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate?
The InChIKey is ZHXWYVMFWBAVHD-UHFFFAOYSA-J. The full InChI is InChI=1S/C47H40N10O15S2.4Na/c1-54-19-28(14-36(54)41(58)48-26-7-5-23-9-25(45(62)63)11-35(46(64)65)33(23)12-26)50-43(60)37-15-29(20-55(37)2)51-44(61)39-17-31(22-57(39)4)53-47(66)52-30-16-38(56(3)21-30)42(59)49-27-8-6-24-10-32(73(67,68)69)18-40(34(24)13-27)74(70,71)72;;;;/h5-22H,1-4H3,(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,62,63)(H,64,65)(H2,52,53,66)(H,67,68,69)(H,70,71,72);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate?
tetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate has a molecular weight of 1136.95 g/mol, XLogP of -10.29, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[N-[1-methyl-5-[(8-sulfo-6-sulfonatonaphthalen-2-yl)carbamoyl]pyrrol-3-yl]-C-oxidocarbonimidoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylate is sourced from PubChem (CID 136688685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).