[3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium

C42H62N5O14+ — CID 170744276

IUPAC[3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium
SMILESCc1cc(CN2CCN(Cc3ccccc3)CCCN(Cc3cc(C)cc([N+](=O)CC(O)C(O)C(O)C(O)CO)c3O)CC2)c(O)c(C(=O)NC(O)C(O)C(O)C(O)CO)c1
InChIInChI=1S/C42H61N5O14/c1-25-15-28(35(53)30(17-25)41(59)43-42(60)40(58)39(57)34(52)24-49)20-46-13-11-44(19-27-7-4-3-5-8-27)9-6-10-45(12-14-46)21-29-16-26(2)18-31(36(29)54)47(61)22-32(50)37(55)38(56)33(51)23-48/h3-5,7-8,15-18,32-34,37-40,42,48-52,55-58,60H,6,9-14,19-24H2,1-2H3,(H2-,43,53,54,59,61)/p+1
InChIKeyQQRKVHVIDFPWHQ-UHFFFAOYSA-O
MW860.98 g/mol
LogP-2.11
Rot. Bonds19

About [3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium

[3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium (PubChem CID 170744276) has the molecular formula C42H62N5O14+ and a molecular weight of 860.98 g/mol. Its IUPAC name is [3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium.

Molecular Properties

Compound Name[3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium
PubChem CID170744276
Molecular FormulaC42H62N5O14+
Molecular Weight860.98 g/mol
Exact Mass860.43
IUPAC Name[3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium
SMILESCc1cc(CN2CCN(Cc3ccccc3)CCCN(Cc3cc(C)cc([N+](=O)CC(O)C(O)C(O)C(O)CO)c3O)CC2)c(O)c(C(=O)NC(O)C(O)C(O)C(O)CO)c1
InChIInChI=1S/C42H61N5O14/c1-25-15-28(35(53)30(17-25)41(59)43-42(60)40(58)39(57)34(52)24-49)20-46-13-11-44(19-27-7-4-3-5-8-27)9-6-10-45(12-14-46)21-29-16-26(2)18-31(36(29)54)47(61)22-32(50)37(55)38(56)33(51)23-48/h3-5,7-8,15-18,32-34,37-40,42,48-52,55-58,60H,6,9-14,19-24H2,1-2H3,(H2-,43,53,54,59,61)/p+1
InChIKeyQQRKVHVIDFPWHQ-UHFFFAOYSA-O
XLogP-2.11
TPSA301.66 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.98
LogP ≤ 5-2.11
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium with MolForge

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Related Compounds

3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide
CID 170744208
[[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid
CID 170744291
N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide
CID 177196150
1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol
CID 177057650
N-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide
CID 170744226
2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol
CID 170744095
2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol
CID 170744267
N-[3-[[(10Z)-5-benzyl-9-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-10-en-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide
CID 177253961
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 16608497
3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide
CID 170744187
2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid
CID 177196156
6-(4-benzylpiperazin-1-yl)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360619

Frequently Asked Questions

What is the IUPAC name of [3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium?
The IUPAC name of [3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium (CID 170744276) is [3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium.
What is the SMILES notation for [3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium?
The canonical SMILES for [3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium is Cc1cc(CN2CCN(Cc3ccccc3)CCCN(Cc3cc(C)cc([N+](=O)CC(O)C(O)C(O)C(O)CO)c3O)CC2)c(O)c(C(=O)NC(O)C(O)C(O)C(O)CO)c1.
What is the InChIKey of [3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium?
The InChIKey is QQRKVHVIDFPWHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H61N5O14/c1-25-15-28(35(53)30(17-25)41(59)43-42(60)40(58)39(57)34(52)24-49)20-46-13-11-44(19-27-7-4-3-5-8-27)9-6-10-45(12-14-46)21-29-16-26(2)18-31(36(29)54)47(61)22-32(50)37(55)38(56)33(51)23-48/h3-5,7-8,15-18,32-34,37-40,42,48-52,55-58,60H,6,9-14,19-24H2,1-2H3,(H2-,43,53,54,59,61)/p+1.
What are the key properties of [3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium?
[3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium has a molecular weight of 860.98 g/mol, XLogP of -2.11, 19 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium is sourced from PubChem (CID 170744276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).