3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C17H29ClN10O2 — CID 59714691

IUPAC3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESC/C(N)=N\CCC(=O)NCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C17H29ClN10O2/c1-10(19)23-9-6-11(29)24-7-4-2-3-5-8-25-17(22)28-16(30)12-14(20)27-15(21)13(18)26-12/h2-9H2,1H3,(H2,19,23)(H,24,29)(H4,20,21,27)(H3,22,25,28,30)
InChIKeyASEZVSISCFNWTC-UHFFFAOYSA-N
MW440.94 g/mol
LogP-0.22
Rot. Bonds11

About 3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 59714691) has the molecular formula C17H29ClN10O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID59714691
Molecular FormulaC17H29ClN10O2
Molecular Weight440.94 g/mol
Exact Mass440.22
IUPAC Name3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESC/C(N)=N\CCC(=O)NCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C17H29ClN10O2/c1-10(19)23-9-6-11(29)24-7-4-2-3-5-8-25-17(22)28-16(30)12-14(20)27-15(21)13(18)26-12/h2-9H2,1H3,(H2,19,23)(H,24,29)(H4,20,21,27)(H3,22,25,28,30)
InChIKeyASEZVSISCFNWTC-UHFFFAOYSA-N
XLogP-0.22
TPSA212.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.94
LogP ≤ 5-0.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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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Related Compounds

3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride
CID 159356412
3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59641724
3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide;hydrochloride
CID 11625052
3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59714739
3,5-diamino-N-[N'-(9-aminononyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 11575881
3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 24737832
3,5-diamino-N-[N'-[4-[4-[(1-aminoethylideneamino)methyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59750581
3,5-diamino-6-chloro-N-[N'-(2-hydroxyethyl)carbamimidoyl]pyrazine-2-carboxamide;hydrobromide
CID 162336366
3,5-diamino-N-[N'-[5-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]-1,4-diazepan-1-yl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468243
tert-butyl N-[2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]ethyl]carbamate
CID 169109725
3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide
CID 143080105
3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11719430

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 59714691) is 3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is C/C(N)=N\CCC(=O)NCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is ASEZVSISCFNWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN10O2/c1-10(19)23-9-6-11(29)24-7-4-2-3-5-8-25-17(22)28-16(30)12-14(20)27-15(21)13(18)26-12/h2-9H2,1H3,(H2,19,23)(H,24,29)(H4,20,21,27)(H3,22,25,28,30).
What are the key properties of 3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 440.94 g/mol, XLogP of -0.22, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59714691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).