3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C19H34ClN11O — CID 11444573

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESNC(N)=NCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C19H34ClN11O/c20-14-16(22)29-15(21)13(28-14)17(32)30-19(25)27-7-2-1-4-12-5-10-31(11-6-12)9-3-8-26-18(23)24/h12H,1-11H2,(H4,21,22,29)(H4,23,24,26)(H3,25,27,30,32)
InChIKeyRSZCUGGBFKEKDQ-UHFFFAOYSA-N
MW468.01 g/mol
LogP-0.12
Rot. Bonds10

About 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11444573) has the molecular formula C19H34ClN11O and a molecular weight of 468.01 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11444573
Molecular FormulaC19H34ClN11O
Molecular Weight468.01 g/mol
Exact Mass467.26
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESNC(N)=NCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C19H34ClN11O/c20-14-16(22)29-15(21)13(28-14)17(32)30-19(25)27-7-2-1-4-12-5-10-31(11-6-12)9-3-8-26-18(23)24/h12H,1-11H2,(H4,21,22,29)(H4,23,24,26)(H3,25,27,30,32)
InChIKeyRSZCUGGBFKEKDQ-UHFFFAOYSA-N
XLogP-0.12
TPSA212.94 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.01
LogP ≤ 5-0.12
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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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11444573) is 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is NC(N)=NCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is RSZCUGGBFKEKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34ClN11O/c20-14-16(22)29-15(21)13(28-14)17(32)30-19(25)27-7-2-1-4-12-5-10-31(11-6-12)9-3-8-26-18(23)24/h12H,1-11H2,(H4,21,22,29)(H4,23,24,26)(H3,25,27,30,32).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 468.01 g/mol, XLogP of -0.12, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11444573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).