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

C44H33N5O24S6 — CID 23346030

IUPAC8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)ccc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C44H33N5O24S6/c1-20-3-5-22(41(50)45-31-7-9-35(76(62,63)64)29-16-27(74(56,57)58)18-37(39(29)31)78(68,69)70)14-33(20)47-43(52)24-11-25(13-26(12-24)49(54)55)44(53)48-34-15-23(6-4-21(34)2)42(51)46-32-8-10-36(77(65,66)67)30-17-28(75(59,60)61)19-38(40(30)32)79(71,72)73/h3-19H,1-2H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)
InChIKeyCWRKISRGULFSON-UHFFFAOYSA-N
MW1208.16 g/mol
LogP5.01
Rot. Bonds15

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

8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid (PubChem CID 23346030) has the molecular formula C44H33N5O24S6 and a molecular weight of 1208.16 g/mol. Its IUPAC name is 8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
PubChem CID23346030
Molecular FormulaC44H33N5O24S6
Molecular Weight1208.16 g/mol
Exact Mass1206.98
IUPAC Name8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)ccc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C44H33N5O24S6/c1-20-3-5-22(41(50)45-31-7-9-35(76(62,63)64)29-16-27(74(56,57)58)18-37(39(29)31)78(68,69)70)14-33(20)47-43(52)24-11-25(13-26(12-24)49(54)55)44(53)48-34-15-23(6-4-21(34)2)42(51)46-32-8-10-36(77(65,66)67)30-17-28(75(59,60)61)19-38(40(30)32)79(71,72)73/h3-19H,1-2H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)
InChIKeyCWRKISRGULFSON-UHFFFAOYSA-N
XLogP5.01
TPSA485.76 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001208.16
LogP ≤ 55.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

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Related Compounds

8-[[3-[[3-amino-5-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 86736075
8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332438
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
8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 58241245
sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate
CID 90661305
8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23335189
trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441698
8-[[3-[[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 4466
8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid
CID 54062836
8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid
CID 23335920
(2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 45101500
8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 11498149

Frequently Asked Questions

What is the IUPAC name of 8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
The IUPAC name of 8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid (CID 23346030) is 8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid.
What is the SMILES notation for 8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
The canonical SMILES for 8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)ccc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
The InChIKey is CWRKISRGULFSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N5O24S6/c1-20-3-5-22(41(50)45-31-7-9-35(76(62,63)64)29-16-27(74(56,57)58)18-37(39(29)31)78(68,69)70)14-33(20)47-43(52)24-11-25(13-26(12-24)49(54)55)44(53)48-34-15-23(6-4-21(34)2)42(51)46-32-8-10-36(77(65,66)67)30-17-28(75(59,60)61)19-38(40(30)32)79(71,72)73/h3-19H,1-2H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73).
What are the key properties of 8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 1208.16 g/mol, XLogP of 5.01, 15 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 23346030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).