disodium;4-[[2-chloro-4-[ethyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2-methylquinazoline-6-sulfonate

C20H20ClN5Na2O6S2 — CID 59944711

IUPACdisodium;4-[[2-chloro-4-[ethyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2-methylquinazoline-6-sulfonate
SMILESCCN(CCCS(=O)(=O)[O-])c1ccc(/N=N/c2nc(C)nc3ccc(S(=O)(=O)[O-])cc23)c(Cl)c1.[Na+].[Na+]
InChIInChI=1S/C20H22ClN5O6S2.2Na/c1-3-26(9-4-10-33(27,28)29)14-5-7-19(17(21)11-14)24-25-20-16-12-15(34(30,31)32)6-8-18(16)22-13(2)23-20;;/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/b25-24+;;
InChIKeyPMOOWLUDPVBPJW-JQCJJEDZSA-L
MW571.98 g/mol
LogP-2.32
Rot. Bonds9

About disodium;4-[[2-chloro-4-[ethyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2-methylquinazoline-6-sulfonate

disodium;4-[[2-chloro-4-[ethyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2-methylquinazoline-6-sulfonate (PubChem CID 59944711) has the molecular formula C20H20ClN5Na2O6S2 and a molecular weight of 571.98 g/mol. Its IUPAC name is disodium;4-[[2-chloro-4-[ethyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2-methylquinazoline-6-sulfonate.

Molecular Properties

Compound Namedisodium;4-[[2-chloro-4-[ethyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2-methylquinazoline-6-sulfonate
PubChem CID59944711
Molecular FormulaC20H20ClN5Na2O6S2
Molecular Weight571.98 g/mol
Exact Mass571.03
IUPAC Namedisodium;4-[[2-chloro-4-[ethyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2-methylquinazoline-6-sulfonate
SMILESCCN(CCCS(=O)(=O)[O-])c1ccc(/N=N/c2nc(C)nc3ccc(S(=O)(=O)[O-])cc23)c(Cl)c1.[Na+].[Na+]
InChIInChI=1S/C20H22ClN5O6S2.2Na/c1-3-26(9-4-10-33(27,28)29)14-5-7-19(17(21)11-14)24-25-20-16-12-15(34(30,31)32)6-8-18(16)22-13(2)23-20;;/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/b25-24+;;
InChIKeyPMOOWLUDPVBPJW-JQCJJEDZSA-L
XLogP-2.32
TPSA168.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.98
LogP ≤ 5-2.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;4-[[2-chloro-4-[ethyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2-methylquinazoline-6-sulfonate?
The IUPAC name of disodium;4-[[2-chloro-4-[ethyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2-methylquinazoline-6-sulfonate (CID 59944711) is disodium;4-[[2-chloro-4-[ethyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2-methylquinazoline-6-sulfonate.
What is the SMILES notation for disodium;4-[[2-chloro-4-[ethyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2-methylquinazoline-6-sulfonate?
The canonical SMILES for disodium;4-[[2-chloro-4-[ethyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2-methylquinazoline-6-sulfonate is CCN(CCCS(=O)(=O)[O-])c1ccc(/N=N/c2nc(C)nc3ccc(S(=O)(=O)[O-])cc23)c(Cl)c1.[Na+].[Na+].
What is the InChIKey of disodium;4-[[2-chloro-4-[ethyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2-methylquinazoline-6-sulfonate?
The InChIKey is PMOOWLUDPVBPJW-JQCJJEDZSA-L. The full InChI is InChI=1S/C20H22ClN5O6S2.2Na/c1-3-26(9-4-10-33(27,28)29)14-5-7-19(17(21)11-14)24-25-20-16-12-15(34(30,31)32)6-8-18(16)22-13(2)23-20;;/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/b25-24+;;.
What are the key properties of disodium;4-[[2-chloro-4-[ethyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2-methylquinazoline-6-sulfonate?
disodium;4-[[2-chloro-4-[ethyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2-methylquinazoline-6-sulfonate has a molecular weight of 571.98 g/mol, XLogP of -2.32, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[[2-chloro-4-[ethyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2-methylquinazoline-6-sulfonate is sourced from PubChem (CID 59944711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).