3,5-diamino-N-[(3S)-1,1-bis[3-[4-[5-(2-hydroxyethoxy)-2-oxopentoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride

C42H60Cl2N6O9 — CID 158092749

IUPAC3,5-diamino-N-[(3S)-1,1-bis[3-[4-[5-(2-hydroxyethoxy)-2-oxopentoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride
SMILESNc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)CCCOCCO)cc3)(CCCc3ccc(OCC(=O)CCCOCCO)cc3)C2)nc1Cl.[Cl-]
InChIInChI=1S/C42H59ClN6O9.ClH/c43-39-41(45)48-40(44)38(47-39)42(54)46-33-8-3-21-49(28-33,19-1-6-31-11-15-36(16-12-31)57-29-34(52)9-4-24-55-26-22-50)20-2-7-32-13-17-37(18-14-32)58-30-35(53)10-5-25-56-27-23-51;/h11-18,33,50-51H,1-10,19-30H2,(H4-,44,45,46,48,54);1H/t33-;/m0./s1
InChIKeySKIPIMGFIFZVNJ-WAQYZQTGSA-N
MW863.88 g/mol
LogP0.75
Rot. Bonds28

About 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[5-(2-hydroxyethoxy)-2-oxopentoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride

3,5-diamino-N-[(3S)-1,1-bis[3-[4-[5-(2-hydroxyethoxy)-2-oxopentoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride (PubChem CID 158092749) has the molecular formula C42H60Cl2N6O9 and a molecular weight of 863.88 g/mol. Its IUPAC name is 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[5-(2-hydroxyethoxy)-2-oxopentoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride.

Molecular Properties

Compound Name3,5-diamino-N-[(3S)-1,1-bis[3-[4-[5-(2-hydroxyethoxy)-2-oxopentoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride
PubChem CID158092749
Molecular FormulaC42H60Cl2N6O9
Molecular Weight863.88 g/mol
Exact Mass862.38
IUPAC Name3,5-diamino-N-[(3S)-1,1-bis[3-[4-[5-(2-hydroxyethoxy)-2-oxopentoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride
SMILESNc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)CCCOCCO)cc3)(CCCc3ccc(OCC(=O)CCCOCCO)cc3)C2)nc1Cl.[Cl-]
InChIInChI=1S/C42H59ClN6O9.ClH/c43-39-41(45)48-40(44)38(47-39)42(54)46-33-8-3-21-49(28-33,19-1-6-31-11-15-36(16-12-31)57-29-34(52)9-4-24-55-26-22-50)20-2-7-32-13-17-37(18-14-32)58-30-35(53)10-5-25-56-27-23-51;/h11-18,33,50-51H,1-10,19-30H2,(H4-,44,45,46,48,54);1H/t33-;/m0./s1
InChIKeySKIPIMGFIFZVNJ-WAQYZQTGSA-N
XLogP0.75
TPSA218.44 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.88
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[5-(2-hydroxyethoxy)-2-oxopentoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride?
The IUPAC name of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[5-(2-hydroxyethoxy)-2-oxopentoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride (CID 158092749) is 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[5-(2-hydroxyethoxy)-2-oxopentoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride.
What is the SMILES notation for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[5-(2-hydroxyethoxy)-2-oxopentoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride?
The canonical SMILES for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[5-(2-hydroxyethoxy)-2-oxopentoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride is Nc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)CCCOCCO)cc3)(CCCc3ccc(OCC(=O)CCCOCCO)cc3)C2)nc1Cl.[Cl-].
What is the InChIKey of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[5-(2-hydroxyethoxy)-2-oxopentoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride?
The InChIKey is SKIPIMGFIFZVNJ-WAQYZQTGSA-N. The full InChI is InChI=1S/C42H59ClN6O9.ClH/c43-39-41(45)48-40(44)38(47-39)42(54)46-33-8-3-21-49(28-33,19-1-6-31-11-15-36(16-12-31)57-29-34(52)9-4-24-55-26-22-50)20-2-7-32-13-17-37(18-14-32)58-30-35(53)10-5-25-56-27-23-51;/h11-18,33,50-51H,1-10,19-30H2,(H4-,44,45,46,48,54);1H/t33-;/m0./s1.
What are the key properties of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[5-(2-hydroxyethoxy)-2-oxopentoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride?
3,5-diamino-N-[(3S)-1,1-bis[3-[4-[5-(2-hydroxyethoxy)-2-oxopentoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride has a molecular weight of 863.88 g/mol, XLogP of 0.75, 28 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[5-(2-hydroxyethoxy)-2-oxopentoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride is sourced from PubChem (CID 158092749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).