3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride

C79H116Cl10N38O9 — CID 158669839

IUPAC3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride
SMILESCCCC(=O)Nc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.Cl.Cl.Cl.Cl.Cl.Cl.NC(N)=NCC(O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NC(N)=NCCNC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NCCNC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C20H28ClN11O2.C20H29ClN10O3.C20H27ClN8O2.C19H26ClN9O2.6ClH/c21-14-16(23)31-15(22)13(30-14)18(34)32-20(26)29-8-2-1-3-11-4-6-12(7-5-11)17(33)27-9-10-28-19(24)25;21-15-17(23)30-16(22)14(29-15)18(33)31-20(26)27-8-2-1-3-11-4-6-13(7-5-11)34-10-12(32)9-28-19(24)25;1-2-5-14(30)26-13-9-7-12(8-10-13)6-3-4-11-25-20(24)29-19(31)15-17(22)28-18(23)16(21)27-15;20-14-16(23)28-15(22)13(27-14)18(31)29-19(24)26-9-2-1-3-11-4-6-12(7-5-11)17(30)25-10-8-21;;;;;;/h4-7H,1-3,8-10H2,(H,27,33)(H4,22,23,31)(H4,24,25,28)(H3,26,29,32,34);4-7,12,32H,1-3,8-10H2,(H4,22,23,30)(H4,24,25,28)(H3,26,27,31,33);7-10H,2-6,11H2,1H3,(H,26,30)(H4,22,23,28)(H3,24,25,29,31);4-7H,1-3,8-10,21H2,(H,25,30)(H4,22,23,28)(H3,24,26,29,31);6*1H
InChIKeyQDZGPSICEJLGRZ-UHFFFAOYSA-N
MW2096.58 g/mol
LogP3.42
Rot. Bonds39

About 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride

3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride (PubChem CID 158669839) has the molecular formula C79H116Cl10N38O9 and a molecular weight of 2096.58 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride
PubChem CID158669839
Molecular FormulaC79H116Cl10N38O9
Molecular Weight2096.58 g/mol
Exact Mass2090.67
IUPAC Name3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride
SMILESCCCC(=O)Nc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.Cl.Cl.Cl.Cl.Cl.Cl.NC(N)=NCC(O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NC(N)=NCCNC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NCCNC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C20H28ClN11O2.C20H29ClN10O3.C20H27ClN8O2.C19H26ClN9O2.6ClH/c21-14-16(23)31-15(22)13(30-14)18(34)32-20(26)29-8-2-1-3-11-4-6-12(7-5-11)17(33)27-9-10-28-19(24)25;21-15-17(23)30-16(22)14(29-15)18(33)31-20(26)27-8-2-1-3-11-4-6-13(7-5-11)34-10-12(32)9-28-19(24)25;1-2-5-14(30)26-13-9-7-12(8-10-13)6-3-4-11-25-20(24)29-19(31)15-17(22)28-18(23)16(21)27-15;20-14-16(23)28-15(22)13(27-14)18(31)29-19(24)26-9-2-1-3-11-4-6-12(7-5-11)17(30)25-10-8-21;;;;;;/h4-7H,1-3,8-10H2,(H,27,33)(H4,22,23,31)(H4,24,25,28)(H3,26,29,32,34);4-7,12,32H,1-3,8-10H2,(H4,22,23,30)(H4,24,25,28)(H3,26,27,31,33);7-10H,2-6,11H2,1H3,(H,26,30)(H4,22,23,28)(H3,24,25,29,31);4-7H,1-3,8-10,21H2,(H,25,30)(H4,22,23,28)(H3,24,26,29,31);6*1H
InChIKeyQDZGPSICEJLGRZ-UHFFFAOYSA-N
XLogP3.42
TPSA852.78 Ų
H-Bond Donors25
H-Bond Acceptors32
Rotatable Bonds39
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002096.58
LogP ≤ 53.42
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride (CID 158669839) is 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride is CCCC(=O)Nc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.Cl.Cl.Cl.Cl.Cl.Cl.NC(N)=NCC(O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NC(N)=NCCNC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NCCNC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride?
The InChIKey is QDZGPSICEJLGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN11O2.C20H29ClN10O3.C20H27ClN8O2.C19H26ClN9O2.6ClH/c21-14-16(23)31-15(22)13(30-14)18(34)32-20(26)29-8-2-1-3-11-4-6-12(7-5-11)17(33)27-9-10-28-19(24)25;21-15-17(23)30-16(22)14(29-15)18(33)31-20(26)27-8-2-1-3-11-4-6-13(7-5-11)34-10-12(32)9-28-19(24)25;1-2-5-14(30)26-13-9-7-12(8-10-13)6-3-4-11-25-20(24)29-19(31)15-17(22)28-18(23)16(21)27-15;20-14-16(23)28-15(22)13(27-14)18(31)29-19(24)26-9-2-1-3-11-4-6-12(7-5-11)17(30)25-10-8-21;;;;;;/h4-7H,1-3,8-10H2,(H,27,33)(H4,22,23,31)(H4,24,25,28)(H3,26,29,32,34);4-7,12,32H,1-3,8-10H2,(H4,22,23,30)(H4,24,25,28)(H3,26,27,31,33);7-10H,2-6,11H2,1H3,(H,26,30)(H4,22,23,28)(H3,24,25,29,31);4-7H,1-3,8-10,21H2,(H,25,30)(H4,22,23,28)(H3,24,26,29,31);6*1H.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride?
3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride has a molecular weight of 2096.58 g/mol, XLogP of 3.42, 39 rotatable bonds, 25 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(butanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)-2-hydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hexahydrochloride is sourced from PubChem (CID 158669839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).