5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate

C51H40N6O23S6 — CID 4261196

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IUPAC5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate
SMILES[H][O+]=S(=O)([O-])c1cc(S(=O)(O)=[O+][H])c2c(NC(=O)c3ccc(C)c(NC(=O)c4cccc(NC(=O)Nc5cccc(C(=O)Nc6cc(C(=O)Nc7ccc(S(=O)(=O)[O-])c8cc(S(=O)([O-])=[O+][H])cc(S(=O)(O)=[O+][H])c78)ccc6C)c5)c4)c3)ccc(S(=O)(=O)[O-])c2c1
InChIInChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
InChIKeyFIAFUQMPZJWCLV-UHFFFAOYSA-N
MW1297.30 g/mol
LogP6.00
Rot. Bonds16

About 5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate

5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate (PubChem CID 4261196) has the molecular formula C51H40N6O23S6 and a molecular weight of 1297.30 g/mol. Its IUPAC name is 5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate.

Molecular Properties

Compound Name5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate
PubChem CID4261196
Molecular FormulaC51H40N6O23S6
Molecular Weight1297.30 g/mol
Exact Mass1296.05
IUPAC Name5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate
SMILES[H][O+]=S(=O)([O-])c1cc(S(=O)(O)=[O+][H])c2c(NC(=O)c3ccc(C)c(NC(=O)c4cccc(NC(=O)Nc5cccc(C(=O)Nc6cc(C(=O)Nc7ccc(S(=O)(=O)[O-])c8cc(S(=O)([O-])=[O+][H])cc(S(=O)(O)=[O+][H])c78)ccc6C)c5)c4)c3)ccc(S(=O)(=O)[O-])c2c1
InChIInChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
InChIKeyFIAFUQMPZJWCLV-UHFFFAOYSA-N
XLogP6.00
TPSA512.39 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001297.30
LogP ≤ 56.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate?
The IUPAC name of 5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate (CID 4261196) is 5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate.
What is the SMILES notation for 5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate?
The canonical SMILES for 5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate is [H][O+]=S(=O)([O-])c1cc(S(=O)(O)=[O+][H])c2c(NC(=O)c3ccc(C)c(NC(=O)c4cccc(NC(=O)Nc5cccc(C(=O)Nc6cc(C(=O)Nc7ccc(S(=O)(=O)[O-])c8cc(S(=O)([O-])=[O+][H])cc(S(=O)(O)=[O+][H])c78)ccc6C)c5)c4)c3)ccc(S(=O)(=O)[O-])c2c1.
What is the InChIKey of 5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate?
The InChIKey is FIAFUQMPZJWCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80).
What are the key properties of 5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate?
5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate has a molecular weight of 1297.30 g/mol, XLogP of 6.00, 16 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-4-[[3-[[3-[[3-[[5-[[8-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-6-sulfo-4-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-7-sulfonaphthalene-1-sulfonate is sourced from PubChem (CID 4261196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).