2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride

C86H125Cl6N35O15 — CID 158551927

IUPAC2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride
SMILESCN(C)CCNC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.Cl.Cl.N/C(=N\CCCCc1ccc(OCC(=O)NCCN(CCO)CCO)cc1)NC(=O)c1nc(Cl)c(N)nc1N.NCCNC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NCCOC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C24H36ClN9O5.C22H32ClN9O3.C20H28ClN9O3.C20H27ClN8O4.2ClH/c25-20-22(27)32-21(26)19(31-20)23(38)33-24(28)30-8-2-1-3-16-4-6-17(7-5-16)39-15-18(37)29-9-10-34(11-13-35)12-14-36;1-32(2)12-11-27-16(33)13-35-15-8-6-14(7-9-15)5-3-4-10-28-22(26)31-21(34)17-19(24)30-20(25)18(23)29-17;21-16-18(24)29-17(23)15(28-16)19(32)30-20(25)27-9-2-1-3-12-4-6-13(7-5-12)33-11-14(31)26-10-8-22;21-16-18(24)28-17(23)15(27-16)19(31)29-20(25)26-9-2-1-3-12-4-6-13(7-5-12)33-11-14(30)32-10-8-22;;/h4-7,35-36H,1-3,8-15H2,(H,29,37)(H4,26,27,32)(H3,28,30,33,38);6-9H,3-5,10-13H2,1-2H3,(H,27,33)(H4,24,25,30)(H3,26,28,31,34);4-7H,1-3,8-11,22H2,(H,26,31)(H4,23,24,29)(H3,25,27,30,32);4-7H,1-3,8-11,22H2,(H4,23,24,28)(H3,25,26,29,31);2*1H
InChIKeyTVZMSUWMGABXID-UHFFFAOYSA-N
MW2101.89 g/mol
LogP0.46
Rot. Bonds50

About 2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride

2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride (PubChem CID 158551927) has the molecular formula C86H125Cl6N35O15 and a molecular weight of 2101.89 g/mol. Its IUPAC name is 2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride
PubChem CID158551927
Molecular FormulaC86H125Cl6N35O15
Molecular Weight2101.89 g/mol
Exact Mass2097.82
IUPAC Name2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride
SMILESCN(C)CCNC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.Cl.Cl.N/C(=N\CCCCc1ccc(OCC(=O)NCCN(CCO)CCO)cc1)NC(=O)c1nc(Cl)c(N)nc1N.NCCNC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NCCOC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C24H36ClN9O5.C22H32ClN9O3.C20H28ClN9O3.C20H27ClN8O4.2ClH/c25-20-22(27)32-21(26)19(31-20)23(38)33-24(28)30-8-2-1-3-16-4-6-17(7-5-16)39-15-18(37)29-9-10-34(11-13-35)12-14-36;1-32(2)12-11-27-16(33)13-35-15-8-6-14(7-9-15)5-3-4-10-28-22(26)31-21(34)17-19(24)30-20(25)18(23)29-17;21-16-18(24)29-17(23)15(28-16)19(32)30-20(25)27-9-2-1-3-12-4-6-13(7-5-12)33-11-14(31)26-10-8-22;21-16-18(24)28-17(23)15(27-16)19(31)29-20(25)26-9-2-1-3-12-4-6-13(7-5-12)33-11-14(30)32-10-8-22;;/h4-7,35-36H,1-3,8-15H2,(H,29,37)(H4,26,27,32)(H3,28,30,33,38);6-9H,3-5,10-13H2,1-2H3,(H,27,33)(H4,24,25,30)(H3,26,28,31,34);4-7H,1-3,8-11,22H2,(H,26,31)(H4,23,24,29)(H3,25,27,30,32);4-7H,1-3,8-11,22H2,(H4,23,24,28)(H3,25,26,29,31);2*1H
InChIKeyTVZMSUWMGABXID-UHFFFAOYSA-N
XLogP0.46
TPSA830.70 Ų
H-Bond Donors23
H-Bond Acceptors39
Rotatable Bonds50
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002101.89
LogP ≤ 50.46
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1039

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 2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride?
The IUPAC name of 2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride (CID 158551927) is 2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride.
What is the SMILES notation for 2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride?
The canonical SMILES for 2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride is CN(C)CCNC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.Cl.Cl.N/C(=N\CCCCc1ccc(OCC(=O)NCCN(CCO)CCO)cc1)NC(=O)c1nc(Cl)c(N)nc1N.NCCNC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NCCOC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of 2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride?
The InChIKey is TVZMSUWMGABXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN9O5.C22H32ClN9O3.C20H28ClN9O3.C20H27ClN8O4.2ClH/c25-20-22(27)32-21(26)19(31-20)23(38)33-24(28)30-8-2-1-3-16-4-6-17(7-5-16)39-15-18(37)29-9-10-34(11-13-35)12-14-36;1-32(2)12-11-27-16(33)13-35-15-8-6-14(7-9-15)5-3-4-10-28-22(26)31-21(34)17-19(24)30-20(25)18(23)29-17;21-16-18(24)29-17(23)15(28-16)19(32)30-20(25)27-9-2-1-3-12-4-6-13(7-5-12)33-11-14(31)26-10-8-22;21-16-18(24)28-17(23)15(27-16)19(31)29-20(25)26-9-2-1-3-12-4-6-13(7-5-12)33-11-14(30)32-10-8-22;;/h4-7,35-36H,1-3,8-15H2,(H,29,37)(H4,26,27,32)(H3,28,30,33,38);6-9H,3-5,10-13H2,1-2H3,(H,27,33)(H4,24,25,30)(H3,26,28,31,34);4-7H,1-3,8-11,22H2,(H,26,31)(H4,23,24,29)(H3,25,27,30,32);4-7H,1-3,8-11,22H2,(H4,23,24,28)(H3,25,26,29,31);2*1H.
What are the key properties of 2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride?
2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride has a molecular weight of 2101.89 g/mol, XLogP of 0.46, 50 rotatable bonds, 23 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate;3,5-diamino-N-[N'-[4-[4-[2-(2-aminoethylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 158551927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).