CID 19598367

C37H34FN3O11S2 — CID 19598367

IUPAC—
SMILESCOc1ccc(N(C(=O)c2c3ccccc3[n+](C)c3ccccc23)S(=O)(=O)c2ccc(CCCCC(=O)ON3C(=O)CCC3=O)cc2)cc1.O=S(=O)([O-])F
InChIInChI=1S/C37H34N3O8S.FHO3S/c1-38-31-12-6-4-10-29(31)36(30-11-5-7-13-32(30)38)37(44)40(26-17-19-27(47-2)20-18-26)49(45,46)28-21-15-25(16-22-28)9-3-8-14-35(43)48-39-33(41)23-24-34(39)42;1-5(2,3)4/h4-7,10-13,15-22H,3,8-9,14,23-24H2,1-2H3;(H,2,3,4)/q+1;/p-1
InChIKeyKXQYLHMADCRZQJ-UHFFFAOYSA-M
MW779.82 g/mol
LogP4.60
Rot. Bonds11

About CID 19598367

CID 19598367 (PubChem CID 19598367) has the molecular formula C37H34FN3O11S2 and a molecular weight of 779.82 g/mol.

Molecular Properties

Compound NameCID 19598367
PubChem CID19598367
Molecular FormulaC37H34FN3O11S2
Molecular Weight779.82 g/mol
Exact Mass779.16
IUPAC Name—
SMILESCOc1ccc(N(C(=O)c2c3ccccc3[n+](C)c3ccccc23)S(=O)(=O)c2ccc(CCCCC(=O)ON3C(=O)CCC3=O)cc2)cc1.O=S(=O)([O-])F
InChIInChI=1S/C37H34N3O8S.FHO3S/c1-38-31-12-6-4-10-29(31)36(30-11-5-7-13-32(30)38)37(44)40(26-17-19-27(47-2)20-18-26)49(45,46)28-21-15-25(16-22-28)9-3-8-14-35(43)48-39-33(41)23-24-34(39)42;1-5(2,3)4/h4-7,10-13,15-22H,3,8-9,14,23-24H2,1-2H3;(H,2,3,4)/q+1;/p-1
InChIKeyKXQYLHMADCRZQJ-UHFFFAOYSA-M
XLogP4.60
TPSA188.44 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.82
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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(2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate
CID 54069363
(2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate
CID 22076581
CID 87098584
CID 87098584
(2,5-dioxopyrrolidin-1-yl) 3-(4-methoxyphenyl)propanoate
CID 15690079
benzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate
CID 54100462
[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate
CID 102286973
(2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate
CID 140762257
[4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate
CID 71433921
1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid
CID 87524302
methyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate
CID 89061510
(2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate
CID 25178846

Frequently Asked Questions

What is the IUPAC name of CID 19598367?
The IUPAC name of CID 19598367 (CID 19598367) is not available.
What is the SMILES notation for CID 19598367?
The canonical SMILES for CID 19598367 is COc1ccc(N(C(=O)c2c3ccccc3[n+](C)c3ccccc23)S(=O)(=O)c2ccc(CCCCC(=O)ON3C(=O)CCC3=O)cc2)cc1.O=S(=O)([O-])F.
What is the InChIKey of CID 19598367?
The InChIKey is KXQYLHMADCRZQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H34N3O8S.FHO3S/c1-38-31-12-6-4-10-29(31)36(30-11-5-7-13-32(30)38)37(44)40(26-17-19-27(47-2)20-18-26)49(45,46)28-21-15-25(16-22-28)9-3-8-14-35(43)48-39-33(41)23-24-34(39)42;1-5(2,3)4/h4-7,10-13,15-22H,3,8-9,14,23-24H2,1-2H3;(H,2,3,4)/q+1;/p-1.
What are the key properties of CID 19598367?
CID 19598367 has a molecular weight of 779.82 g/mol, XLogP of 4.60, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19598367 is sourced from PubChem (CID 19598367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).