3,5-diamino-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride

C35H50Cl2N8O3 — CID 122186864

IUPAC3,5-diamino-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride
SMILESCOc1ccc(CCC[N+]2(CCCc3ccc(C(=O)NCCCN(C)C)cc3)CCCC(NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-]
InChIInChI=1S/C35H49ClN8O3.ClH/c1-43(2)20-7-19-39-34(45)27-15-11-25(12-16-27)8-4-21-44(22-5-9-26-13-17-29(47-3)18-14-26)23-6-10-28(24-44)40-35(46)30-32(37)42-33(38)31(36)41-30;/h11-18,28H,4-10,19-24H2,1-3H3,(H5-,37,38,39,40,42,45,46);1H
InChIKeyGLAJCTWVMCTXJY-UHFFFAOYSA-N
MW701.74 g/mol
LogP0.96
Rot. Bonds16

About 3,5-diamino-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride

3,5-diamino-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride (PubChem CID 122186864) has the molecular formula C35H50Cl2N8O3 and a molecular weight of 701.74 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride
PubChem CID122186864
Molecular FormulaC35H50Cl2N8O3
Molecular Weight701.74 g/mol
Exact Mass700.34
IUPAC Name3,5-diamino-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride
SMILESCOc1ccc(CCC[N+]2(CCCc3ccc(C(=O)NCCCN(C)C)cc3)CCCC(NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-]
InChIInChI=1S/C35H49ClN8O3.ClH/c1-43(2)20-7-19-39-34(45)27-15-11-25(12-16-27)8-4-21-44(22-5-9-26-13-17-29(47-3)18-14-26)23-6-10-28(24-44)40-35(46)30-32(37)42-33(38)31(36)41-30;/h11-18,28H,4-10,19-24H2,1-3H3,(H5-,37,38,39,40,42,45,46);1H
InChIKeyGLAJCTWVMCTXJY-UHFFFAOYSA-N
XLogP0.96
TPSA148.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.74
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride?
The IUPAC name of 3,5-diamino-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride (CID 122186864) is 3,5-diamino-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride?
The canonical SMILES for 3,5-diamino-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride is COc1ccc(CCC[N+]2(CCCc3ccc(C(=O)NCCCN(C)C)cc3)CCCC(NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-].
What is the InChIKey of 3,5-diamino-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride?
The InChIKey is GLAJCTWVMCTXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49ClN8O3.ClH/c1-43(2)20-7-19-39-34(45)27-15-11-25(12-16-27)8-4-21-44(22-5-9-26-13-17-29(47-3)18-14-26)23-6-10-28(24-44)40-35(46)30-32(37)42-33(38)31(36)41-30;/h11-18,28H,4-10,19-24H2,1-3H3,(H5-,37,38,39,40,42,45,46);1H.
What are the key properties of 3,5-diamino-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride?
3,5-diamino-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride has a molecular weight of 701.74 g/mol, XLogP of 0.96, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride is sourced from PubChem (CID 122186864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).