3,5-diamino-N-[1,1-bis[3-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide

C44H52ClN10O5+ — CID 123579146

IUPAC3,5-diamino-N-[1,1-bis[3-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2CCC[N+](CCCc3ccc(OCC(=O)NCc4ccncc4)cc3)(CCCc3ccc(OCC(=O)NCc4ccncc4)cc3)C2)nc1Cl
InChIInChI=1S/C44H51ClN10O5/c45-41-43(47)54-42(46)40(53-41)44(58)52-35-6-3-25-55(28-35,23-1-4-31-7-11-36(12-8-31)59-29-38(56)50-26-33-15-19-48-20-16-33)24-2-5-32-9-13-37(14-10-32)60-30-39(57)51-27-34-17-21-49-22-18-34/h7-22,35H,1-6,23-30H2,(H6-,46,47,50,51,52,54,56,57,58)/p+1
InChIKeyWQOLGQPMIQYRQW-UHFFFAOYSA-O
MW836.42 g/mol
LogP4.45
Rot. Bonds20

About 3,5-diamino-N-[1,1-bis[3-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[1,1-bis[3-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 123579146) has the molecular formula C44H52ClN10O5+ and a molecular weight of 836.42 g/mol. Its IUPAC name is 3,5-diamino-N-[1,1-bis[3-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[1,1-bis[3-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide
PubChem CID123579146
Molecular FormulaC44H52ClN10O5+
Molecular Weight836.42 g/mol
Exact Mass835.38
IUPAC Name3,5-diamino-N-[1,1-bis[3-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2CCC[N+](CCCc3ccc(OCC(=O)NCc4ccncc4)cc3)(CCCc3ccc(OCC(=O)NCc4ccncc4)cc3)C2)nc1Cl
InChIInChI=1S/C44H51ClN10O5/c45-41-43(47)54-42(46)40(53-41)44(58)52-35-6-3-25-55(28-35,23-1-4-31-7-11-36(12-8-31)59-29-38(56)50-26-33-15-19-48-20-16-33)24-2-5-32-9-13-37(14-10-32)60-30-39(57)51-27-34-17-21-49-22-18-34/h7-22,35H,1-6,23-30H2,(H6-,46,47,50,51,52,54,56,57,58)/p+1
InChIKeyWQOLGQPMIQYRQW-UHFFFAOYSA-O
XLogP4.45
TPSA209.36 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.42
LogP ≤ 54.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-[1,1-bis[3-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[1,1-bis[3-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide (CID 123579146) is 3,5-diamino-N-[1,1-bis[3-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[1,1-bis[3-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[1,1-bis[3-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2CCC[N+](CCCc3ccc(OCC(=O)NCc4ccncc4)cc3)(CCCc3ccc(OCC(=O)NCc4ccncc4)cc3)C2)nc1Cl.
What is the InChIKey of 3,5-diamino-N-[1,1-bis[3-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is WQOLGQPMIQYRQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H51ClN10O5/c45-41-43(47)54-42(46)40(53-41)44(58)52-35-6-3-25-55(28-35,23-1-4-31-7-11-36(12-8-31)59-29-38(56)50-26-33-15-19-48-20-16-33)24-2-5-32-9-13-37(14-10-32)60-30-39(57)51-27-34-17-21-49-22-18-34/h7-22,35H,1-6,23-30H2,(H6-,46,47,50,51,52,54,56,57,58)/p+1.
What are the key properties of 3,5-diamino-N-[1,1-bis[3-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[1,1-bis[3-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 836.42 g/mol, XLogP of 4.45, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[1,1-bis[3-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 123579146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).