8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid

C35H26N4O27S8 — CID 22756246

IUPAC8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid
SMILESO=C(Nc1cccc(C(=O)Nc2cc(S(=O)(=O)O)cc3c(S(=O)(=O)O)ccc(S(=O)(=O)O)c23)c1S(=O)(=O)O)Nc1cccc(C(=O)Nc2cc(S(=O)(=O)O)cc3c(S(=O)(=O)O)ccc(S(=O)(=O)O)c23)c1S(=O)(=O)O
InChIInChI=1S/C35H26N4O27S8/c40-33(36-23-13-15(67(43,44)45)11-19-25(69(49,50)51)7-9-27(29(19)23)71(55,56)57)17-3-1-5-21(31(17)73(61,62)63)38-35(42)39-22-6-2-4-18(32(22)74(64,65)66)34(41)37-24-14-16(68(46,47)48)12-20-26(70(52,53)54)8-10-28(30(20)24)72(58,59)60/h1-14H,(H,36,40)(H,37,41)(H2,38,39,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
InChIKeyUKUNYKILOPJEFQ-UHFFFAOYSA-N
MW1191.13 g/mol
LogP2.12
Rot. Bonds14

About 8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid

8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid (PubChem CID 22756246) has the molecular formula C35H26N4O27S8 and a molecular weight of 1191.13 g/mol. Its IUPAC name is 8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid.

Molecular Properties

Compound Name8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid
PubChem CID22756246
Molecular FormulaC35H26N4O27S8
Molecular Weight1191.13 g/mol
Exact Mass1189.86
IUPAC Name8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid
SMILESO=C(Nc1cccc(C(=O)Nc2cc(S(=O)(=O)O)cc3c(S(=O)(=O)O)ccc(S(=O)(=O)O)c23)c1S(=O)(=O)O)Nc1cccc(C(=O)Nc2cc(S(=O)(=O)O)cc3c(S(=O)(=O)O)ccc(S(=O)(=O)O)c23)c1S(=O)(=O)O
InChIInChI=1S/C35H26N4O27S8/c40-33(36-23-13-15(67(43,44)45)11-19-25(69(49,50)51)7-9-27(29(19)23)71(55,56)57)17-3-1-5-21(31(17)73(61,62)63)38-35(42)39-22-6-2-4-18(32(22)74(64,65)66)34(41)37-24-14-16(68(46,47)48)12-20-26(70(52,53)54)8-10-28(30(20)24)72(58,59)60/h1-14H,(H,36,40)(H,37,41)(H2,38,39,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
InChIKeyUKUNYKILOPJEFQ-UHFFFAOYSA-N
XLogP2.12
TPSA534.29 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.13
LogP ≤ 52.12
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid with MolForge

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Related Compounds

8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid
CID 54062836
CID 6330745
CID 6330745
8-[[3-[[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 4466
8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 122674674
CID 173448929
CID 173448929
tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441451
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23335188
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 177289223
CID 171342060
CID 171342060
CID 6331086
CID 6331086
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 102295742

Frequently Asked Questions

What is the IUPAC name of 8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid?
The IUPAC name of 8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid (CID 22756246) is 8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid.
What is the SMILES notation for 8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid?
The canonical SMILES for 8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid is O=C(Nc1cccc(C(=O)Nc2cc(S(=O)(=O)O)cc3c(S(=O)(=O)O)ccc(S(=O)(=O)O)c23)c1S(=O)(=O)O)Nc1cccc(C(=O)Nc2cc(S(=O)(=O)O)cc3c(S(=O)(=O)O)ccc(S(=O)(=O)O)c23)c1S(=O)(=O)O.
What is the InChIKey of 8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid?
The InChIKey is UKUNYKILOPJEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4O27S8/c40-33(36-23-13-15(67(43,44)45)11-19-25(69(49,50)51)7-9-27(29(19)23)71(55,56)57)17-3-1-5-21(31(17)73(61,62)63)38-35(42)39-22-6-2-4-18(32(22)74(64,65)66)34(41)37-24-14-16(68(46,47)48)12-20-26(70(52,53)54)8-10-28(30(20)24)72(58,59)60/h1-14H,(H,36,40)(H,37,41)(H2,38,39,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66).
What are the key properties of 8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid?
8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid has a molecular weight of 1191.13 g/mol, XLogP of 2.12, 14 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid is sourced from PubChem (CID 22756246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).