3,5-diamino-N-[(3S)-1,1-bis[3-[4-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride

C45H62Cl4N10O5 — CID 161214759

IUPAC3,5-diamino-N-[(3S)-1,1-bis[3-[4-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride
SMILESC.Cl.Cl.Cn1cncc1CCC(=O)COc1ccc(CCC[N+]2(CCCc3ccc(OCC(=O)CCc4cncn4C)cc3)CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-]
InChIInChI=1S/C44H55ClN10O5.CH4.3ClH/c1-53-29-48-24-34(53)13-15-36(56)27-59-38-17-9-31(10-18-38)6-3-21-55(23-5-8-33(26-55)50-44(58)40-42(46)52-43(47)41(45)51-40)22-4-7-32-11-19-39(20-12-32)60-28-37(57)16-14-35-25-49-30-54(35)2;;;;/h9-12,17-20,24-25,29-30,33H,3-8,13-16,21-23,26-28H2,1-2H3,(H4-,46,47,50,52,58);1H4;3*1H/t33-;;;;/m0..../s1
InChIKeyHVWOPTKVGYEGIQ-JDRGBKBRSA-N
MW964.87 g/mol
LogP3.38
Rot. Bonds22

About 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride

3,5-diamino-N-[(3S)-1,1-bis[3-[4-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride (PubChem CID 161214759) has the molecular formula C45H62Cl4N10O5 and a molecular weight of 964.87 g/mol. Its IUPAC name is 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride.

Molecular Properties

Compound Name3,5-diamino-N-[(3S)-1,1-bis[3-[4-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride
PubChem CID161214759
Molecular FormulaC45H62Cl4N10O5
Molecular Weight964.87 g/mol
Exact Mass962.37
IUPAC Name3,5-diamino-N-[(3S)-1,1-bis[3-[4-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride
SMILESC.Cl.Cl.Cn1cncc1CCC(=O)COc1ccc(CCC[N+]2(CCCc3ccc(OCC(=O)CCc4cncn4C)cc3)CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-]
InChIInChI=1S/C44H55ClN10O5.CH4.3ClH/c1-53-29-48-24-34(53)13-15-36(56)27-59-38-17-9-31(10-18-38)6-3-21-55(23-5-8-33(26-55)50-44(58)40-42(46)52-43(47)41(45)51-40)22-4-7-32-11-19-39(20-12-32)60-28-37(57)16-14-35-25-49-30-54(35)2;;;;/h9-12,17-20,24-25,29-30,33H,3-8,13-16,21-23,26-28H2,1-2H3,(H4-,46,47,50,52,58);1H4;3*1H/t33-;;;;/m0..../s1
InChIKeyHVWOPTKVGYEGIQ-JDRGBKBRSA-N
XLogP3.38
TPSA195.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.87
LogP ≤ 53.38
H-Bond Donors ≤ 53
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-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride 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-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride?
The IUPAC name of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride (CID 161214759) is 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride.
What is the SMILES notation for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride?
The canonical SMILES for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride is C.Cl.Cl.Cn1cncc1CCC(=O)COc1ccc(CCC[N+]2(CCCc3ccc(OCC(=O)CCc4cncn4C)cc3)CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-].
What is the InChIKey of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride?
The InChIKey is HVWOPTKVGYEGIQ-JDRGBKBRSA-N. The full InChI is InChI=1S/C44H55ClN10O5.CH4.3ClH/c1-53-29-48-24-34(53)13-15-36(56)27-59-38-17-9-31(10-18-38)6-3-21-55(23-5-8-33(26-55)50-44(58)40-42(46)52-43(47)41(45)51-40)22-4-7-32-11-19-39(20-12-32)60-28-37(57)16-14-35-25-49-30-54(35)2;;;;/h9-12,17-20,24-25,29-30,33H,3-8,13-16,21-23,26-28H2,1-2H3,(H4-,46,47,50,52,58);1H4;3*1H/t33-;;;;/m0..../s1.
What are the key properties of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride?
3,5-diamino-N-[(3S)-1,1-bis[3-[4-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride has a molecular weight of 964.87 g/mol, XLogP of 3.38, 22 rotatable bonds, 3 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-[4-(3-methylimidazol-4-yl)-2-oxobutoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;methane;chloride;dihydrochloride is sourced from PubChem (CID 161214759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).