8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid

C45H40N10O23S6 — CID 136688674

IUPAC8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid
SMILESCn1cc(/N=C(\O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)n(C)c1
InChIInChI=1S/C45H40N10O23S6/c1-52-17-21(9-33(52)43(58)50-29-5-7-35(81(67,68)69)27-13-25(79(61,62)63)15-37(39(27)29)83(73,74)75)46-41(56)31-11-23(19-54(31)3)48-45(60)49-24-12-32(55(4)20-24)42(57)47-22-10-34(53(2)18-22)44(59)51-30-6-8-36(82(70,71)72)28-14-26(80(64,65)66)16-38(40(28)30)84(76,77)78/h5-20H,1-4H3,(H,46,56)(H,47,57)(H,50,58)(H,51,59)(H2,48,49,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKeyBEWUXIPGTKKYNL-UHFFFAOYSA-N
MW1281.26 g/mol
LogP3.49
Rot. Bonds16

About 8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid

8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid (PubChem CID 136688674) has the molecular formula C45H40N10O23S6 and a molecular weight of 1281.26 g/mol. Its IUPAC name is 8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid
PubChem CID136688674
Molecular FormulaC45H40N10O23S6
Molecular Weight1281.26 g/mol
Exact Mass1280.06
IUPAC Name8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid
SMILESCn1cc(/N=C(\O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)n(C)c1
InChIInChI=1S/C45H40N10O23S6/c1-52-17-21(9-33(52)43(58)50-29-5-7-35(81(67,68)69)27-13-25(79(61,62)63)15-37(39(27)29)83(73,74)75)46-41(56)31-11-23(19-54(31)3)48-45(60)49-24-12-32(55(4)20-24)42(57)47-22-10-34(53(2)18-22)44(59)51-30-6-8-36(82(70,71)72)28-14-26(80(64,65)66)16-38(40(28)30)84(76,77)78/h5-20H,1-4H3,(H,46,56)(H,47,57)(H,50,58)(H,51,59)(H2,48,49,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKeyBEWUXIPGTKKYNL-UHFFFAOYSA-N
XLogP3.49
TPSA506.96 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.26
LogP ≤ 53.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

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 8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid?
The IUPAC name of 8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid (CID 136688674) is 8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid.
What is the SMILES notation for 8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid?
The canonical SMILES for 8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid is Cn1cc(/N=C(\O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)n(C)c1.
What is the InChIKey of 8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid?
The InChIKey is BEWUXIPGTKKYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N10O23S6/c1-52-17-21(9-33(52)43(58)50-29-5-7-35(81(67,68)69)27-13-25(79(61,62)63)15-37(39(27)29)83(73,74)75)46-41(56)31-11-23(19-54(31)3)48-45(60)49-24-12-32(55(4)20-24)42(57)47-22-10-34(53(2)18-22)44(59)51-30-6-8-36(82(70,71)72)28-14-26(80(64,65)66)16-38(40(28)30)84(76,77)78/h5-20H,1-4H3,(H,46,56)(H,47,57)(H,50,58)(H,51,59)(H2,48,49,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78).
What are the key properties of 8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid?
8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 1281.26 g/mol, XLogP of 3.49, 16 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 136688674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).