3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride

C42H55Cl3N12O5 — CID 122186866

IUPAC3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride
SMILESCl.Nc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)NCCn4ccnc4)cc3)(CCCc3ccc(OCC(=O)NCCn4ccnc4)cc3)C2)nc1Cl.[Cl-]
InChIInChI=1S/C42H53ClN12O5.2ClH/c43-39-41(45)52-40(44)38(51-39)42(58)50-33-6-3-25-55(26-33,23-1-4-31-7-11-34(12-8-31)59-27-36(56)48-17-21-53-19-15-46-29-53)24-2-5-32-9-13-35(14-10-32)60-28-37(57)49-18-22-54-20-16-47-30-54;;/h7-16,19-20,29-30,33H,1-6,17-18,21-28H2,(H6-,44,45,48,49,50,52,56,57,58);2*1H/t33-;;/m0../s1
InChIKeyKMQYZBABLCSOFL-NYPSMHOZSA-N
MW914.34 g/mol
LogP0.48
Rot. Bonds22

About 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride

3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride (PubChem CID 122186866) has the molecular formula C42H55Cl3N12O5 and a molecular weight of 914.34 g/mol. Its IUPAC name is 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride.

Molecular Properties

Compound Name3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride
PubChem CID122186866
Molecular FormulaC42H55Cl3N12O5
Molecular Weight914.34 g/mol
Exact Mass912.35
IUPAC Name3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride
SMILESCl.Nc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)NCCn4ccnc4)cc3)(CCCc3ccc(OCC(=O)NCCn4ccnc4)cc3)C2)nc1Cl.[Cl-]
InChIInChI=1S/C42H53ClN12O5.2ClH/c43-39-41(45)52-40(44)38(51-39)42(58)50-33-6-3-25-55(26-33,23-1-4-31-7-11-34(12-8-31)59-27-36(56)48-17-21-53-19-15-46-29-53)24-2-5-32-9-13-35(14-10-32)60-28-37(57)49-18-22-54-20-16-47-30-54;;/h7-16,19-20,29-30,33H,1-6,17-18,21-28H2,(H6-,44,45,48,49,50,52,56,57,58);2*1H/t33-;;/m0../s1
InChIKeyKMQYZBABLCSOFL-NYPSMHOZSA-N
XLogP0.48
TPSA219.22 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.34
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride?
The IUPAC name of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride (CID 122186866) is 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride.
What is the SMILES notation for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride?
The canonical SMILES for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride is Cl.Nc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)NCCn4ccnc4)cc3)(CCCc3ccc(OCC(=O)NCCn4ccnc4)cc3)C2)nc1Cl.[Cl-].
What is the InChIKey of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride?
The InChIKey is KMQYZBABLCSOFL-NYPSMHOZSA-N. The full InChI is InChI=1S/C42H53ClN12O5.2ClH/c43-39-41(45)52-40(44)38(51-39)42(58)50-33-6-3-25-55(26-33,23-1-4-31-7-11-34(12-8-31)59-27-36(56)48-17-21-53-19-15-46-29-53)24-2-5-32-9-13-35(14-10-32)60-28-37(57)49-18-22-54-20-16-47-30-54;;/h7-16,19-20,29-30,33H,1-6,17-18,21-28H2,(H6-,44,45,48,49,50,52,56,57,58);2*1H/t33-;;/m0../s1.
What are the key properties of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride?
3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride has a molecular weight of 914.34 g/mol, XLogP of 0.48, 22 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-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride is sourced from PubChem (CID 122186866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).