CID 173062816

C24H24Cl2KN10O12S4 — CID 173062816

IUPAC—
SMILESO=S(=O)(O)CCNc1nc(Cl)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Cl)nc(NCCS(=O)(=O)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[K]
InChIInChI=1S/C24H24Cl2N10O12S4.K/c25-19-31-21(27-7-9-49(37,38)39)35-23(33-19)29-15-5-3-13(17(11-15)51(43,44)45)1-2-14-4-6-16(12-18(14)52(46,47)48)30-24-34-20(26)32-22(36-24)28-8-10-50(40,41)42;/h1-6,11-12H,7-10H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,27,29,31,33,35)(H2,28,30,32,34,36);
InChIKeyLBRNIBIHJFYQJK-UHFFFAOYSA-N
MW882.79 g/mol
LogP1.73
Rot. Bonds16

About CID 173062816

CID 173062816 (PubChem CID 173062816) has the molecular formula C24H24Cl2KN10O12S4 and a molecular weight of 882.79 g/mol.

Molecular Properties

Compound NameCID 173062816
PubChem CID173062816
Molecular FormulaC24H24Cl2KN10O12S4
Molecular Weight882.79 g/mol
Exact Mass880.95
IUPAC Name—
SMILESO=S(=O)(O)CCNc1nc(Cl)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Cl)nc(NCCS(=O)(=O)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[K]
InChIInChI=1S/C24H24Cl2N10O12S4.K/c25-19-31-21(27-7-9-49(37,38)39)35-23(33-19)29-15-5-3-13(17(11-15)51(43,44)45)1-2-14-4-6-16(12-18(14)52(46,47)48)30-24-34-20(26)32-22(36-24)28-8-10-50(40,41)42;/h1-6,11-12H,7-10H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,27,29,31,33,35)(H2,28,30,32,34,36);
InChIKeyLBRNIBIHJFYQJK-UHFFFAOYSA-N
XLogP1.73
TPSA342.94 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.79
LogP ≤ 51.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfo-4-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonic acid
CID 89391175
sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron
CID 87355454
disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173455880
5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441579
5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 14716286
5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441425
C.I. Fluorescent Brightener 85
CID 166600387
2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 21351836
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(3-hydroxypropylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 21365549
disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron
CID 173062773
2-ethenyl-5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 58609465

Frequently Asked Questions

What is the IUPAC name of CID 173062816?
The IUPAC name of CID 173062816 (CID 173062816) is not available.
What is the SMILES notation for CID 173062816?
The canonical SMILES for CID 173062816 is O=S(=O)(O)CCNc1nc(Cl)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Cl)nc(NCCS(=O)(=O)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[K].
What is the InChIKey of CID 173062816?
The InChIKey is LBRNIBIHJFYQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N10O12S4.K/c25-19-31-21(27-7-9-49(37,38)39)35-23(33-19)29-15-5-3-13(17(11-15)51(43,44)45)1-2-14-4-6-16(12-18(14)52(46,47)48)30-24-34-20(26)32-22(36-24)28-8-10-50(40,41)42;/h1-6,11-12H,7-10H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,27,29,31,33,35)(H2,28,30,32,34,36);.
What are the key properties of CID 173062816?
CID 173062816 has a molecular weight of 882.79 g/mol, XLogP of 1.73, 16 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173062816 is sourced from PubChem (CID 173062816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).