N-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide

C38H63ClN9O15+ — CID 155011273

IUPACN-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide
SMILESCCn1c(CN(C=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(C(=O)NCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc21
InChIInChI=1S/C38H62ClN9O15/c1-3-47-23-6-5-22(15-24(23)48(4-2)29(47)18-46(21-51)37-36(41)44-35(40)34(39)43-37)38(60)42-7-9-61-11-13-63-14-12-62-10-8-45(16-25(52)30(56)32(58)27(54)19-49)17-26(53)31(57)33(59)28(55)20-50/h5-6,15,21,25-28,30-33,49-50,52-59H,3-4,7-14,16-20H2,1-2H3,(H4-,40,41,42,44,60)/p+1/t25-,26-,27+,28+,30+,31+,32+,33+/m0/s1
InChIKeyYZLPVZITHHTIBK-QMNPHDBPSA-O
MW921.42 g/mol
LogP-5.31
Rot. Bonds31

About N-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide

N-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide (PubChem CID 155011273) has the molecular formula C38H63ClN9O15+ and a molecular weight of 921.42 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide
PubChem CID155011273
Molecular FormulaC38H63ClN9O15+
Molecular Weight921.42 g/mol
Exact Mass920.41
IUPAC NameN-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide
SMILESCCn1c(CN(C=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(C(=O)NCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc21
InChIInChI=1S/C38H62ClN9O15/c1-3-47-23-6-5-22(15-24(23)48(4-2)29(47)18-46(21-51)37-36(41)44-35(40)34(39)43-37)38(60)42-7-9-61-11-13-63-14-12-62-10-8-45(16-25(52)30(56)32(58)27(54)19-49)17-26(53)31(57)33(59)28(55)20-50/h5-6,15,21,25-28,30-33,49-50,52-59H,3-4,7-14,16-20H2,1-2H3,(H4-,40,41,42,44,60)/p+1/t25-,26-,27+,28+,30+,31+,32+,33+/m0/s1
InChIKeyYZLPVZITHHTIBK-QMNPHDBPSA-O
XLogP-5.31
TPSA369.27 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.42
LogP ≤ 5-5.31
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide?
The IUPAC name of N-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide (CID 155011273) is N-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide.
What is the SMILES notation for N-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide?
The canonical SMILES for N-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide is CCn1c(CN(C=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(C(=O)NCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc21.
What is the InChIKey of N-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide?
The InChIKey is YZLPVZITHHTIBK-QMNPHDBPSA-O. The full InChI is InChI=1S/C38H62ClN9O15/c1-3-47-23-6-5-22(15-24(23)48(4-2)29(47)18-46(21-51)37-36(41)44-35(40)34(39)43-37)38(60)42-7-9-61-11-13-63-14-12-62-10-8-45(16-25(52)30(56)32(58)27(54)19-49)17-26(53)31(57)33(59)28(55)20-50/h5-6,15,21,25-28,30-33,49-50,52-59H,3-4,7-14,16-20H2,1-2H3,(H4-,40,41,42,44,60)/p+1/t25-,26-,27+,28+,30+,31+,32+,33+/m0/s1.
What are the key properties of N-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide?
N-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide has a molecular weight of 921.42 g/mol, XLogP of -5.31, 31 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide is sourced from PubChem (CID 155011273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).