3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate

C31H34ClF3N8O7S — CID 162320378

IUPAC3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](Cc2cccc(C(=O)N3CCS(=O)CC3)c2)c2ccc(OCCO)cc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H33ClN8O5S.C2HF3O2/c1-2-37-22-15-20(43-11-10-39)6-7-21(22)38(23(37)16-33-28(40)24-26(31)35-27(32)25(30)34-24)17-18-4-3-5-19(14-18)29(41)36-8-12-44(42)13-9-36;3-2(4,5)1(6)7/h3-7,14-15,39H,2,8-13,16-17H2,1H3,(H4-,31,32,33,35,40);(H,6,7)
InChIKeyNYIZNQFRFBWZFY-UHFFFAOYSA-N
MW755.18 g/mol
LogP0.41
Rot. Bonds10

About 3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate

3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 162320378) has the molecular formula C31H34ClF3N8O7S and a molecular weight of 755.18 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate
PubChem CID162320378
Molecular FormulaC31H34ClF3N8O7S
Molecular Weight755.18 g/mol
Exact Mass754.19
IUPAC Name3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](Cc2cccc(C(=O)N3CCS(=O)CC3)c2)c2ccc(OCCO)cc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H33ClN8O5S.C2HF3O2/c1-2-37-22-15-20(43-11-10-39)6-7-21(22)38(23(37)16-33-28(40)24-26(31)35-27(32)25(30)34-24)17-18-4-3-5-19(14-18)29(41)36-8-12-44(42)13-9-36;3-2(4,5)1(6)7/h3-7,14-15,39H,2,8-13,16-17H2,1H3,(H4-,31,32,33,35,40);(H,6,7)
InChIKeyNYIZNQFRFBWZFY-UHFFFAOYSA-N
XLogP0.41
TPSA222.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.18
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate
CID 159565162
3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 86582968
3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride
CID 160747485
chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 145120793
3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 122420173
3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
CID 53258606
3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 155011308
benzyl 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetate;2,2,2-trifluoroacetate
CID 159933985
2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide
CID 159963271
3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide
CID 122420186
3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 145120908
3,5-diamino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide
CID 154611742

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate (CID 162320378) is 3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](Cc2cccc(C(=O)N3CCS(=O)CC3)c2)c2ccc(OCCO)cc21.O=C([O-])C(F)(F)F.
What is the InChIKey of 3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is NYIZNQFRFBWZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O5S.C2HF3O2/c1-2-37-22-15-20(43-11-10-39)6-7-21(22)38(23(37)16-33-28(40)24-26(31)35-27(32)25(30)34-24)17-18-4-3-5-19(14-18)29(41)36-8-12-44(42)13-9-36;3-2(4,5)1(6)7/h3-7,14-15,39H,2,8-13,16-17H2,1H3,(H4-,31,32,33,35,40);(H,6,7).
What are the key properties of 3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate?
3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 755.18 g/mol, XLogP of 0.41, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 162320378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).