CID 131884015

C25H16ClF2N5Na2O8S2 — CID 131884015

IUPAC—
SMILESCc1c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc(S(=O)(=O)O)cc1Nc1nc(F)nc(F)c1Cl.[Na].[Na]
InChIInChI=1S/C25H16ClF2N5O8S2.2Na/c1-9-13(6-10(42(36,37)38)7-14(9)31-24-19(26)23(27)32-25(28)33-24)30-15-8-16(43(39,40)41)20(29)18-17(15)21(34)11-4-2-3-5-12(11)22(18)35;;/h2-8,30H,29H2,1H3,(H,31,32,33)(H,36,37,38)(H,39,40,41);;
InChIKeyQFKMXICUQUQWSU-UHFFFAOYSA-N
MW697.99 g/mol
LogP3.29
Rot. Bonds6

About CID 131884015

CID 131884015 (PubChem CID 131884015) has the molecular formula C25H16ClF2N5Na2O8S2 and a molecular weight of 697.99 g/mol.

Molecular Properties

Compound NameCID 131884015
PubChem CID131884015
Molecular FormulaC25H16ClF2N5Na2O8S2
Molecular Weight697.99 g/mol
Exact Mass696.99
IUPAC Name—
SMILESCc1c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc(S(=O)(=O)O)cc1Nc1nc(F)nc(F)c1Cl.[Na].[Na]
InChIInChI=1S/C25H16ClF2N5O8S2.2Na/c1-9-13(6-10(42(36,37)38)7-14(9)31-24-19(26)23(27)32-25(28)33-24)30-15-8-16(43(39,40)41)20(29)18-17(15)21(34)11-4-2-3-5-12(11)22(18)35;;/h2-8,30H,29H2,1H3,(H,31,32,33)(H,36,37,38)(H,39,40,41);;
InChIKeyQFKMXICUQUQWSU-UHFFFAOYSA-N
XLogP3.29
TPSA218.74 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.99
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3015253
1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 71625732
2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid
CID 45141594
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid
CID 54241817
1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 88944976
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 54479037
1-amino-4-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 118301970
disodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate)
CID 71435220
2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 175572470

Frequently Asked Questions

What is the IUPAC name of CID 131884015?
The IUPAC name of CID 131884015 (CID 131884015) is not available.
What is the SMILES notation for CID 131884015?
The canonical SMILES for CID 131884015 is Cc1c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc(S(=O)(=O)O)cc1Nc1nc(F)nc(F)c1Cl.[Na].[Na].
What is the InChIKey of CID 131884015?
The InChIKey is QFKMXICUQUQWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF2N5O8S2.2Na/c1-9-13(6-10(42(36,37)38)7-14(9)31-24-19(26)23(27)32-25(28)33-24)30-15-8-16(43(39,40)41)20(29)18-17(15)21(34)11-4-2-3-5-12(11)22(18)35;;/h2-8,30H,29H2,1H3,(H,31,32,33)(H,36,37,38)(H,39,40,41);;.
What are the key properties of CID 131884015?
CID 131884015 has a molecular weight of 697.99 g/mol, XLogP of 3.29, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131884015 is sourced from PubChem (CID 131884015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).