3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide

C17H26Br2Cl2N14O2 — CID 87728855

IUPAC3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)N(CCCCCN(C(=O)c1nc(Cl)c(N)nc1N)/C(N)=N/[H])C(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C17H24Cl2N14O2.2BrH/c18-8-12(22)30-10(20)6(28-8)14(34)32(16(24)25)4-2-1-3-5-33(17(26)27)15(35)7-11(21)31-13(23)9(19)29-7;;/h1-5H2,(H3,24,25)(H3,26,27)(H4,20,22,30)(H4,21,23,31);2*1H
InChIKeyRKRWTJXIMWWYOC-UHFFFAOYSA-N
MW689.20 g/mol
LogP0.60
Rot. Bonds8

About 3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide

3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide (PubChem CID 87728855) has the molecular formula C17H26Br2Cl2N14O2 and a molecular weight of 689.20 g/mol. Its IUPAC name is 3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide.

Molecular Properties

Compound Name3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide
PubChem CID87728855
Molecular FormulaC17H26Br2Cl2N14O2
Molecular Weight689.20 g/mol
Exact Mass686.01
IUPAC Name3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)N(CCCCCN(C(=O)c1nc(Cl)c(N)nc1N)/C(N)=N/[H])C(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C17H24Cl2N14O2.2BrH/c18-8-12(22)30-10(20)6(28-8)14(34)32(16(24)25)4-2-1-3-5-33(17(26)27)15(35)7-11(21)31-13(23)9(19)29-7;;/h1-5H2,(H3,24,25)(H3,26,27)(H4,20,22,30)(H4,21,23,31);2*1H
InChIKeyRKRWTJXIMWWYOC-UHFFFAOYSA-N
XLogP0.60
TPSA296.00 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.20
LogP ≤ 50.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide?
The IUPAC name of 3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide (CID 87728855) is 3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide.
What is the SMILES notation for 3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide?
The canonical SMILES for 3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide is Br.Br.[H]/N=C(\N)N(CCCCCN(C(=O)c1nc(Cl)c(N)nc1N)/C(N)=N/[H])C(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide?
The InChIKey is RKRWTJXIMWWYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N14O2.2BrH/c18-8-12(22)30-10(20)6(28-8)14(34)32(16(24)25)4-2-1-3-5-33(17(26)27)15(35)7-11(21)31-13(23)9(19)29-7;;/h1-5H2,(H3,24,25)(H3,26,27)(H4,20,22,30)(H4,21,23,31);2*1H.
What are the key properties of 3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide?
3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide has a molecular weight of 689.20 g/mol, XLogP of 0.60, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide is sourced from PubChem (CID 87728855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).