2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid

C51H44N6O23S6 — CID 126970681

IUPAC2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid
SMILESCC1=C(NC(=O)C2C=CCC(NC(=O)Nc3cccc(C(=O)Nc4cc(C(=O)Nc5c(S(=O)(=O)O)cc6ccc(S(=O)(=O)O)cc6c5S(=O)(=O)O)ccc4C)c3)=C2)CC(C(=O)Nc2c(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc3c2S(=O)(=O)O)C=C1
InChIInChI=1S/C51H44N6O23S6/c1-25-9-11-31(49(60)56-43-41(83(69,70)71)21-27-13-15-35(81(63,64)65)23-37(27)45(43)85(75,76)77)19-39(25)54-47(58)29-5-3-7-33(17-29)52-51(62)53-34-8-4-6-30(18-34)48(59)55-40-20-32(12-10-26(40)2)50(61)57-44-42(84(72,73)74)22-28-14-16-36(82(66,67)68)24-38(28)46(44)86(78,79)80/h3-7,9-19,21-24,30,32H,8,20H2,1-2H3,(H,54,58)(H,55,59)(H,56,60)(H,57,61)(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)
InChIKeyRLZIFZVDVFDJNF-UHFFFAOYSA-N
MW1301.33 g/mol
LogP5.47
Rot. Bonds16

About 2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid

2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid (PubChem CID 126970681) has the molecular formula C51H44N6O23S6 and a molecular weight of 1301.33 g/mol. Its IUPAC name is 2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid
PubChem CID126970681
Molecular FormulaC51H44N6O23S6
Molecular Weight1301.33 g/mol
Exact Mass1300.08
IUPAC Name2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid
SMILESCC1=C(NC(=O)C2C=CCC(NC(=O)Nc3cccc(C(=O)Nc4cc(C(=O)Nc5c(S(=O)(=O)O)cc6ccc(S(=O)(=O)O)cc6c5S(=O)(=O)O)ccc4C)c3)=C2)CC(C(=O)Nc2c(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc3c2S(=O)(=O)O)C=C1
InChIInChI=1S/C51H44N6O23S6/c1-25-9-11-31(49(60)56-43-41(83(69,70)71)21-27-13-15-35(81(63,64)65)23-37(27)45(43)85(75,76)77)19-39(25)54-47(58)29-5-3-7-33(17-29)52-51(62)53-34-8-4-6-30(18-34)48(59)55-40-20-32(12-10-26(40)2)50(61)57-44-42(84(72,73)74)22-28-14-16-36(82(66,67)68)24-38(28)46(44)86(78,79)80/h3-7,9-19,21-24,30,32H,8,20H2,1-2H3,(H,54,58)(H,55,59)(H,56,60)(H,57,61)(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)
InChIKeyRLZIFZVDVFDJNF-UHFFFAOYSA-N
XLogP5.47
TPSA483.75 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001301.33
LogP ≤ 55.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid?
The IUPAC name of 2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid (CID 126970681) is 2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid.
What is the SMILES notation for 2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid?
The canonical SMILES for 2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid is CC1=C(NC(=O)C2C=CCC(NC(=O)Nc3cccc(C(=O)Nc4cc(C(=O)Nc5c(S(=O)(=O)O)cc6ccc(S(=O)(=O)O)cc6c5S(=O)(=O)O)ccc4C)c3)=C2)CC(C(=O)Nc2c(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc3c2S(=O)(=O)O)C=C1.
What is the InChIKey of 2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid?
The InChIKey is RLZIFZVDVFDJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N6O23S6/c1-25-9-11-31(49(60)56-43-41(83(69,70)71)21-27-13-15-35(81(63,64)65)23-37(27)45(43)85(75,76)77)19-39(25)54-47(58)29-5-3-7-33(17-29)52-51(62)53-34-8-4-6-30(18-34)48(59)55-40-20-32(12-10-26(40)2)50(61)57-44-42(84(72,73)74)22-28-14-16-36(82(66,67)68)24-38(28)46(44)86(78,79)80/h3-7,9-19,21-24,30,32H,8,20H2,1-2H3,(H,54,58)(H,55,59)(H,56,60)(H,57,61)(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 2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid?
2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid has a molecular weight of 1301.33 g/mol, XLogP of 5.47, 16 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[[3-[[3-[[2-methyl-5-[(1,3,7-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]cyclohexa-2,5-diene-1-carbonyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]naphthalene-1,3,7-trisulfonic acid is sourced from PubChem (CID 126970681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).