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

C28H35ClF6N9O7+ — CID 145120908

IUPAC3,5-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
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC(=O)N2CCN(C)CC2)c2ccc(OC)cc21.COC(=O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30ClN9O3.C3H3F3O2.C2HF3O2/c1-4-32-16-11-14(36-3)5-6-15(16)33(13-18(34)31-9-7-30(2)8-10-31)17(32)12-27-23(35)19-21(25)29-22(26)20(24)28-19;1-8-2(7)3(4,5)6;3-2(4,5)1(6)7/h5-6,11H,4,7-10,12-13H2,1-3H3,(H4-,25,26,27,29,35);1H3;(H,6,7)/p+1
InChIKeyGODILFYEZDQBSV-UHFFFAOYSA-O
MW759.08 g/mol
LogP1.62
Rot. Bonds7

About 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

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 (PubChem CID 145120908) has the molecular formula C28H35ClF6N9O7+ and a molecular weight of 759.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5-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
PubChem CID145120908
Molecular FormulaC28H35ClF6N9O7+
Molecular Weight759.08 g/mol
Exact Mass758.22
IUPAC Name3,5-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
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC(=O)N2CCN(C)CC2)c2ccc(OC)cc21.COC(=O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30ClN9O3.C3H3F3O2.C2HF3O2/c1-4-32-16-11-14(36-3)5-6-15(16)33(13-18(34)31-9-7-30(2)8-10-31)17(32)12-27-23(35)19-21(25)29-22(26)20(24)28-19;1-8-2(7)3(4,5)6;3-2(4,5)1(6)7/h5-6,11H,4,7-10,12-13H2,1-3H3,(H4-,25,26,27,29,35);1H3;(H,6,7)/p+1
InChIKeyGODILFYEZDQBSV-UHFFFAOYSA-O
XLogP1.62
TPSA212.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.08
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide
CID 159963271
tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate
CID 145120917
tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]amino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate
CID 145120946
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-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
3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 122417607
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
tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate
CID 122417524
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-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
CID 53257354
2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid
CID 122420200
2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid
CID 134560722

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC(=O)N2CCN(C)CC2)c2ccc(OC)cc21.COC(=O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is GODILFYEZDQBSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30ClN9O3.C3H3F3O2.C2HF3O2/c1-4-32-16-11-14(36-3)5-6-15(16)33(13-18(34)31-9-7-30(2)8-10-31)17(32)12-27-23(35)19-21(25)29-22(26)20(24)28-19;1-8-2(7)3(4,5)6;3-2(4,5)1(6)7/h5-6,11H,4,7-10,12-13H2,1-3H3,(H4-,25,26,27,29,35);1H3;(H,6,7)/p+1.
What are the key properties of 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?
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 has a molecular weight of 759.08 g/mol, XLogP of 1.62, 7 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-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 is sourced from PubChem (CID 145120908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).