2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate

C24H30N7O3S+ — CID 59538294

IUPAC2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCNC(=O)C[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21
InChIInChI=1S/C24H29N7O3S/c25-24(26)35-16-10-27-23(34)17-31-11-9-21(20-3-1-2-4-22(20)31)29-28-18-5-7-19(8-6-18)30(12-14-32)13-15-33/h1-9,11,32-33H,10,12-17H2,(H3-,25,26,27,34)/p+1
InChIKeyPVMFOXFKUCVNQI-UHFFFAOYSA-O
MW496.62 g/mol
LogP2.08
Rot. Bonds12

About 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate

2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate (PubChem CID 59538294) has the molecular formula C24H30N7O3S+ and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate.

Molecular Properties

Compound Name2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate
PubChem CID59538294
Molecular FormulaC24H30N7O3S+
Molecular Weight496.62 g/mol
Exact Mass496.21
IUPAC Name2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCNC(=O)C[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21
InChIInChI=1S/C24H29N7O3S/c25-24(26)35-16-10-27-23(34)17-31-11-9-21(20-3-1-2-4-22(20)31)29-28-18-5-7-19(8-6-18)30(12-14-32)13-15-33/h1-9,11,32-33H,10,12-17H2,(H3-,25,26,27,34)/p+1
InChIKeyPVMFOXFKUCVNQI-UHFFFAOYSA-O
XLogP2.08
TPSA151.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

S-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate
CID 59538276
S-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate
CID 59538278
2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide
CID 59538280
2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide
CID 59538282
2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide
CID 59538283
1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol
CID 59538288
2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 59538289
2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol
CID 59538292
[2-[3-[3-[[2-[dimethyl-[3-[N-methyl-4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]azaniumyl]acetyl]amino]propyldisulfanyl]propylamino]-2-oxoethyl]-dimethyl-[3-[N-methyl-4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]azanium
CID 59538299
2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 59538301
S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate
CID 59538303
4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide
CID 59538306

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate?
The IUPAC name of 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate (CID 59538294) is 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate.
What is the SMILES notation for 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate?
The canonical SMILES for 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate is [H]/N=C(\N)SCCNC(=O)C[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.
What is the InChIKey of 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate?
The InChIKey is PVMFOXFKUCVNQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N7O3S/c25-24(26)35-16-10-27-23(34)17-31-11-9-21(20-3-1-2-4-22(20)31)29-28-18-5-7-19(8-6-18)30(12-14-32)13-15-33/h1-9,11,32-33H,10,12-17H2,(H3-,25,26,27,34)/p+1.
What are the key properties of 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate?
2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate has a molecular weight of 496.62 g/mol, XLogP of 2.08, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate is sourced from PubChem (CID 59538294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).