3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride

C18H35Cl4N9O — CID 11156897

IUPAC3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C18H32ClN9O.3ClH/c19-14-16(22)26-15(21)13(25-14)17(29)27-18(23)24-8-2-1-4-12-5-10-28(11-6-12)9-3-7-20;;;/h12H,1-11,20H2,(H4,21,22,26)(H3,23,24,27,29);3*1H
InChIKeyOJQDDDKDJFUGBZ-UHFFFAOYSA-N
MW535.35 g/mol
LogP1.84
Rot. Bonds9

About 3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride

3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride (PubChem CID 11156897) has the molecular formula C18H35Cl4N9O and a molecular weight of 535.35 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
PubChem CID11156897
Molecular FormulaC18H35Cl4N9O
Molecular Weight535.35 g/mol
Exact Mass533.17
IUPAC Name3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C18H32ClN9O.3ClH/c19-14-16(22)26-15(21)13(25-14)17(29)27-18(23)24-8-2-1-4-12-5-10-28(11-6-12)9-3-7-20;;;/h12H,1-11,20H2,(H4,21,22,26)(H3,23,24,27,29);3*1H
InChIKeyOJQDDDKDJFUGBZ-UHFFFAOYSA-N
XLogP1.84
TPSA174.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.35
LogP ≤ 51.84
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-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
The IUPAC name of 3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride (CID 11156897) is 3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride is Cl.Cl.Cl.NCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
The InChIKey is OJQDDDKDJFUGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32ClN9O.3ClH/c19-14-16(22)26-15(21)13(25-14)17(29)27-18(23)24-8-2-1-4-12-5-10-28(11-6-12)9-3-7-20;;;/h12H,1-11,20H2,(H4,21,22,26)(H3,23,24,27,29);3*1H.
What are the key properties of 3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride has a molecular weight of 535.35 g/mol, XLogP of 1.84, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride is sourced from PubChem (CID 11156897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).