3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

C39H61N10O12+ — CID 139348110

IUPAC3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C(=O)NCCN3CCC(N(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)CC3)cc21
InChIInChI=1S/C39H60N10O12/c1-3-48-24-6-5-21(15-25(24)49(4-2)30(48)16-43-39(61)31-36(40)45-37-23(44-31)7-10-41-37)38(60)42-11-14-46-12-8-22(9-13-46)47(17-26(52)32(56)34(58)28(54)19-50)18-27(53)33(57)35(59)29(55)20-51/h5-7,10,15,22,26-29,32-35,50-59H,3-4,8-9,11-14,16-20H2,1-2H3,(H4-,40,41,42,43,44,45,60,61)/p+1
InChIKeySWEPUUFRAWEOEC-UHFFFAOYSA-O
MW861.97 g/mol
LogP-4.88
Rot. Bonds22

About 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (PubChem CID 139348110) has the molecular formula C39H61N10O12+ and a molecular weight of 861.97 g/mol. Its IUPAC name is 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
PubChem CID139348110
Molecular FormulaC39H61N10O12+
Molecular Weight861.97 g/mol
Exact Mass861.45
IUPAC Name3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C(=O)NCCN3CCC(N(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)CC3)cc21
InChIInChI=1S/C39H60N10O12/c1-3-48-24-6-5-21(15-25(24)49(4-2)30(48)16-43-39(61)31-36(40)45-37-23(44-31)7-10-41-37)38(60)42-11-14-46-12-8-22(9-13-46)47(17-26(52)32(56)34(58)28(54)19-50)18-27(53)33(57)35(59)29(55)20-51/h5-7,10,15,22,26-29,32-35,50-59H,3-4,8-9,11-14,16-20H2,1-2H3,(H4-,40,41,42,43,44,45,60,61)/p+1
InChIKeySWEPUUFRAWEOEC-UHFFFAOYSA-O
XLogP-4.88
TPSA343.38 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.97
LogP ≤ 5-4.88
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (CID 139348110) is 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C(=O)NCCN3CCC(N(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)CC3)cc21.
What is the InChIKey of 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The InChIKey is SWEPUUFRAWEOEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H60N10O12/c1-3-48-24-6-5-21(15-25(24)49(4-2)30(48)16-43-39(61)31-36(40)45-37-23(44-31)7-10-41-37)38(60)42-11-14-46-12-8-22(9-13-46)47(17-26(52)32(56)34(58)28(54)19-50)18-27(53)33(57)35(59)29(55)20-51/h5-7,10,15,22,26-29,32-35,50-59H,3-4,8-9,11-14,16-20H2,1-2H3,(H4-,40,41,42,43,44,45,60,61)/p+1.
What are the key properties of 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide has a molecular weight of 861.97 g/mol, XLogP of -4.88, 22 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is sourced from PubChem (CID 139348110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).