3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide

C22H40ClN9O2 — CID 11497854

IUPAC3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCN(C)CCCNC(=O)CCCCCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C22H40ClN9O2/c1-32(2)15-11-14-27-16(33)12-9-7-5-3-4-6-8-10-13-28-22(26)31-21(34)17-19(24)30-20(25)18(23)29-17/h3-15H2,1-2H3,(H,27,33)(H4,24,25,30)(H3,26,28,31,34)
InChIKeyLOUUDDNPRXYEGF-UHFFFAOYSA-N
MW498.08 g/mol
LogP1.92
Rot. Bonds16

About 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11497854) has the molecular formula C22H40ClN9O2 and a molecular weight of 498.08 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11497854
Molecular FormulaC22H40ClN9O2
Molecular Weight498.08 g/mol
Exact Mass497.30
IUPAC Name3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCN(C)CCCNC(=O)CCCCCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C22H40ClN9O2/c1-32(2)15-11-14-27-16(33)12-9-7-5-3-4-6-8-10-13-28-22(26)31-21(34)17-19(24)30-20(25)18(23)29-17/h3-15H2,1-2H3,(H,27,33)(H4,24,25,30)(H3,26,28,31,34)
InChIKeyLOUUDDNPRXYEGF-UHFFFAOYSA-N
XLogP1.92
TPSA177.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.08
LogP ≤ 51.92
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11497854) is 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide is CN(C)CCCNC(=O)CCCCCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is LOUUDDNPRXYEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40ClN9O2/c1-32(2)15-11-14-27-16(33)12-9-7-5-3-4-6-8-10-13-28-22(26)31-21(34)17-19(24)30-20(25)18(23)29-17/h3-15H2,1-2H3,(H,27,33)(H4,24,25,30)(H3,26,28,31,34).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 498.08 g/mol, XLogP of 1.92, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11497854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).