3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde

C33H39N3O6 — CID 170744084

IUPAC3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde
SMILESCc1cc(C=O)c(O)c(CN2CCN(Cc3cc(C)cc(C=O)c3O)CCN(Cc3cc(C)cc(C=O)c3O)CC2)c1
InChIInChI=1S/C33H39N3O6/c1-22-10-25(31(40)28(13-22)19-37)16-34-4-6-35(17-26-11-23(2)14-29(20-38)32(26)41)8-9-36(7-5-34)18-27-12-24(3)15-30(21-39)33(27)42/h10-15,19-21,40-42H,4-9,16-18H2,1-3H3
InChIKeyWXTLDQUFBQVKDM-UHFFFAOYSA-N
MW573.69 g/mol
LogP3.99
Rot. Bonds9

About 3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde

3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde (PubChem CID 170744084) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is 3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde.

Molecular Properties

Compound Name3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde
PubChem CID170744084
Molecular FormulaC33H39N3O6
Molecular Weight573.69 g/mol
Exact Mass573.28
IUPAC Name3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde
SMILESCc1cc(C=O)c(O)c(CN2CCN(Cc3cc(C)cc(C=O)c3O)CCN(Cc3cc(C)cc(C=O)c3O)CC2)c1
InChIInChI=1S/C33H39N3O6/c1-22-10-25(31(40)28(13-22)19-37)16-34-4-6-35(17-26-11-23(2)14-29(20-38)32(26)41)8-9-36(7-5-34)18-27-12-24(3)15-30(21-39)33(27)42/h10-15,19-21,40-42H,4-9,16-18H2,1-3H3
InChIKeyWXTLDQUFBQVKDM-UHFFFAOYSA-N
XLogP3.99
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde
CID 101423971
3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide
CID 170744187
5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde
CID 100998969
4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
CID 10462009
2-hydroxy-3,5-dimethylbenzaldehyde
CID 4770245
2-hydroxy-3-methyl-5-(morpholin-4-ylmethyl)benzaldehyde
CID 122631498
2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol
CID 170744074
2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol
CID 170744267
2-[3-(dimethylamino)propyliminomethyl]-6-[[8-[[3-[3-(dimethylamino)propyliminomethyl]-2-hydroxy-5-methylphenyl]methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]-4-methylphenol
CID 135929532
CID 87540870
CID 87540870
2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol
CID 10509811
2-methoxy-4-methyl-6-(morpholin-4-ylmethyl)phenol
CID 58662167

Frequently Asked Questions

What is the IUPAC name of 3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde?
The IUPAC name of 3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde (CID 170744084) is 3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde.
What is the SMILES notation for 3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde?
The canonical SMILES for 3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde is Cc1cc(C=O)c(O)c(CN2CCN(Cc3cc(C)cc(C=O)c3O)CCN(Cc3cc(C)cc(C=O)c3O)CC2)c1.
What is the InChIKey of 3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde?
The InChIKey is WXTLDQUFBQVKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-22-10-25(31(40)28(13-22)19-37)16-34-4-6-35(17-26-11-23(2)14-29(20-38)32(26)41)8-9-36(7-5-34)18-27-12-24(3)15-30(21-39)33(27)42/h10-15,19-21,40-42H,4-9,16-18H2,1-3H3.
What are the key properties of 3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde?
3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde has a molecular weight of 573.69 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde is sourced from PubChem (CID 170744084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).