disodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate

C44H35Cl2N17Na2O19S6-2 — CID 136862820

IUPACdisodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate
SMILESNc1ccc(C(=O)/N=c2/[nH]/c(=N\c3ccc(/N=c4/nc(Nc5ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc5)nc(Cl)[nH]4)c(S(=O)(=O)[O-])c3)[nH]/c(=N/c3ccc(/N=c4\nc(Nc5ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc5)nc(Cl)[nH]4)c(S(=O)(=O)[O-])c3)[nH]2)cc1.[Na+].[Na+]
InChIInChI=1S/C44H39Cl2N17O19S6.2Na/c45-36-55-38(48-25-5-11-29(12-6-25)83(65,66)19-17-81-87(75,76)77)59-42(57-36)52-31-15-9-27(21-33(31)85(69,70)71)50-40-61-41(63-44(62-40)54-35(64)23-1-3-24(47)4-2-23)51-28-10-16-32(34(22-28)86(72,73)74)53-43-58-37(46)56-39(60-43)49-26-7-13-30(14-8-26)84(67,68)20-18-82-88(78,79)80;;/h1-16,21-22H,17-20,47H2,(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,48,52,55,57,59)(H2,49,53,56,58,60)(H3,50,51,54,61,62,63,64);;/q;2*+1/p-4
InChIKeyRQSPMQAWKUTVLV-UHFFFAOYSA-J
MW1415.15 g/mol
LogP-5.73
Rot. Bonds21

About disodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate

disodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate (PubChem CID 136862820) has the molecular formula C44H35Cl2N17Na2O19S6-2 and a molecular weight of 1415.15 g/mol. Its IUPAC name is disodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate
PubChem CID136862820
Molecular FormulaC44H35Cl2N17Na2O19S6-2
Molecular Weight1415.15 g/mol
Exact Mass1412.98
IUPAC Namedisodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate
SMILESNc1ccc(C(=O)/N=c2/[nH]/c(=N\c3ccc(/N=c4/nc(Nc5ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc5)nc(Cl)[nH]4)c(S(=O)(=O)[O-])c3)[nH]/c(=N/c3ccc(/N=c4\nc(Nc5ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc5)nc(Cl)[nH]4)c(S(=O)(=O)[O-])c3)[nH]2)cc1.[Na+].[Na+]
InChIInChI=1S/C44H39Cl2N17O19S6.2Na/c45-36-55-38(48-25-5-11-29(12-6-25)83(65,66)19-17-81-87(75,76)77)59-42(57-36)52-31-15-9-27(21-33(31)85(69,70)71)50-40-61-41(63-44(62-40)54-35(64)23-1-3-24(47)4-2-23)51-28-10-16-32(34(22-28)86(72,73)74)53-43-58-37(46)56-39(60-43)49-26-7-13-30(14-8-26)84(67,68)20-18-82-88(78,79)80;;/h1-16,21-22H,17-20,47H2,(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,48,52,55,57,59)(H2,49,53,56,58,60)(H3,50,51,54,61,62,63,64);;/q;2*+1/p-4
InChIKeyRQSPMQAWKUTVLV-UHFFFAOYSA-J
XLogP-5.73
TPSA575.00 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.15
LogP ≤ 5-5.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze disodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate with MolForge

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Related Compounds

5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 136676324
1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 136674679
hexasodium;4-[[8-[[4-[4-[[2-[7-[(4-carboxylatophenyl)diazenyl]-8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl]imino-6-chloro-1H-1,3,5-triazin-4-yl]amino]anilino]-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate
CID 136705280
4-amino-3-[[5-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-6-[(1,5-disulfonaphthalen-2-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 170841895
tetrasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;dideuterio(iodo)-λ3-iodane
CID 161415390
hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane
CID 157082296
tetrasodium;7-[[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]naphthalene-1,3,5-trisulfonate
CID 102274108
tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
CID 165363683
heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 101364112
disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate
CID 165363363
tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride
CID 157059586
tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate)
CID 90477676

Frequently Asked Questions

What is the IUPAC name of disodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate?
The IUPAC name of disodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate (CID 136862820) is disodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate.
What is the SMILES notation for disodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate?
The canonical SMILES for disodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate is Nc1ccc(C(=O)/N=c2/[nH]/c(=N\c3ccc(/N=c4/nc(Nc5ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc5)nc(Cl)[nH]4)c(S(=O)(=O)[O-])c3)[nH]/c(=N/c3ccc(/N=c4\nc(Nc5ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc5)nc(Cl)[nH]4)c(S(=O)(=O)[O-])c3)[nH]2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate?
The InChIKey is RQSPMQAWKUTVLV-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H39Cl2N17O19S6.2Na/c45-36-55-38(48-25-5-11-29(12-6-25)83(65,66)19-17-81-87(75,76)77)59-42(57-36)52-31-15-9-27(21-33(31)85(69,70)71)50-40-61-41(63-44(62-40)54-35(64)23-1-3-24(47)4-2-23)51-28-10-16-32(34(22-28)86(72,73)74)53-43-58-37(46)56-39(60-43)49-26-7-13-30(14-8-26)84(67,68)20-18-82-88(78,79)80;;/h1-16,21-22H,17-20,47H2,(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,48,52,55,57,59)(H2,49,53,56,58,60)(H3,50,51,54,61,62,63,64);;/q;2*+1/p-4.
What are the key properties of disodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate?
disodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate has a molecular weight of 1415.15 g/mol, XLogP of -5.73, 21 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate is sourced from PubChem (CID 136862820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).