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

C45H39KN10O17S4 — CID 90661263

IUPACpotassium 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
SMILESCn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c3c2)n(C)c1.[K+]
InChIInChI=1S/C45H40N10O17S4.K/c1-52-19-27(13-35(52)41(56)46-25-7-5-23-9-31(73(61,62)63)17-39(33(23)11-25)75(67,68)69)48-43(58)37-15-29(21-54(37)3)50-45(60)51-30-16-38(55(4)22-30)44(59)49-28-14-36(53(2)20-28)42(57)47-26-8-6-24-10-32(74(64,65)66)18-40(34(24)12-26)76(70,71)72;/h5-22H,1-4H3,(H,46,56)(H,47,57)(H,48,58)(H,49,59)(H2,50,51,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);/q;+1/p-1
InChIKeyGJLQHYJBNOYDBQ-UHFFFAOYSA-M
MW1159.23 g/mol
LogP1.65
Rot. Bonds14

About 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

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 (PubChem CID 90661263) has the molecular formula C45H39KN10O17S4 and a molecular weight of 1159.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepotassium 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
PubChem CID90661263
Molecular FormulaC45H39KN10O17S4
Molecular Weight1159.23 g/mol
Exact Mass1158.10
IUPAC Namepotassium 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
SMILESCn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c3c2)n(C)c1.[K+]
InChIInChI=1S/C45H40N10O17S4.K/c1-52-19-27(13-35(52)41(56)46-25-7-5-23-9-31(73(61,62)63)17-39(33(23)11-25)75(67,68)69)48-43(58)37-15-29(21-54(37)3)50-45(60)51-30-16-38(55(4)22-30)44(59)49-28-14-36(53(2)20-28)42(57)47-26-8-6-24-10-32(74(64,65)66)18-40(34(24)12-26)76(70,71)72;/h5-22H,1-4H3,(H,46,56)(H,47,57)(H,48,58)(H,49,59)(H2,50,51,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);/q;+1/p-1
InChIKeyGJLQHYJBNOYDBQ-UHFFFAOYSA-M
XLogP1.65
TPSA397.56 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.23
LogP ≤ 51.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c3c2)n(C)c1.[K+].
What is the InChIKey of 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?
The InChIKey is GJLQHYJBNOYDBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H40N10O17S4.K/c1-52-19-27(13-35(52)41(56)46-25-7-5-23-9-31(73(61,62)63)17-39(33(23)11-25)75(67,68)69)48-43(58)37-15-29(21-54(37)3)50-45(60)51-30-16-38(55(4)22-30)44(59)49-28-14-36(53(2)20-28)42(57)47-26-8-6-24-10-32(74(64,65)66)18-40(34(24)12-26)76(70,71)72;/h5-22H,1-4H3,(H,46,56)(H,47,57)(H,48,58)(H,49,59)(H2,50,51,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);/q;+1/p-1.
What are the key properties of 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?
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 has a molecular weight of 1159.23 g/mol, XLogP of 1.65, 14 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90661263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).