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

C40H68N8O2 — CID 135929532

IUPAC2-[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
SMILESCc1cc(/C=N/CCCN(C)C)c(O)c(CN2CCCN(C)CCN(Cc3cc(C)cc(/C=N/CCCN(C)C)c3O)CCCN(C)CC2)c1
InChIInChI=1S/C40H68N8O2/c1-33-25-35(29-41-13-9-15-43(3)4)39(49)37(27-33)31-47-19-11-17-46(8)22-24-48(20-12-18-45(7)21-23-47)32-38-28-34(2)26-36(40(38)50)30-42-14-10-16-44(5)6/h25-30,49-50H,9-24,31-32H2,1-8H3/b41-29+,42-30+
InChIKeyNHUVJHPWOYTWJK-ZOZONKMWSA-N
MW693.04 g/mol
LogP4.42
Rot. Bonds14

About 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

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 (PubChem CID 135929532) has the molecular formula C40H68N8O2 and a molecular weight of 693.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135929532
Molecular FormulaC40H68N8O2
Molecular Weight693.04 g/mol
Exact Mass692.55
IUPAC Name2-[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
SMILESCc1cc(/C=N/CCCN(C)C)c(O)c(CN2CCCN(C)CCN(Cc3cc(C)cc(/C=N/CCCN(C)C)c3O)CCCN(C)CC2)c1
InChIInChI=1S/C40H68N8O2/c1-33-25-35(29-41-13-9-15-43(3)4)39(49)37(27-33)31-47-19-11-17-46(8)22-24-48(20-12-18-45(7)21-23-47)32-38-28-34(2)26-36(40(38)50)30-42-14-10-16-44(5)6/h25-30,49-50H,9-24,31-32H2,1-8H3/b41-29+,42-30+
InChIKeyNHUVJHPWOYTWJK-ZOZONKMWSA-N
XLogP4.42
TPSA84.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.04
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde
CID 170744084
2,6-bis[3-(dimethylamino)propyliminomethyl]phenol
CID 136704302
N,N-dimethyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propan-1-amine
CID 170866061
5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
CID 118140549
4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862381
2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]methyliminomethyl]-4-methyl-6-[(4-methylpiperazin-4-ium-1-yl)methyl]phenol
CID 136897809
2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol
CID 170744267
3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide
CID 170744187
4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione
CID 139658081
5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 117219401
1-[[2,5-dimethyl-3-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine
CID 99928526
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(/C=N/CCCN(C)C)c(O)c(CN2CCCN(C)CCN(Cc3cc(C)cc(/C=N/CCCN(C)C)c3O)CCCN(C)CC2)c1.
What is the InChIKey of 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?
The InChIKey is NHUVJHPWOYTWJK-ZOZONKMWSA-N. The full InChI is InChI=1S/C40H68N8O2/c1-33-25-35(29-41-13-9-15-43(3)4)39(49)37(27-33)31-47-19-11-17-46(8)22-24-48(20-12-18-45(7)21-23-47)32-38-28-34(2)26-36(40(38)50)30-42-14-10-16-44(5)6/h25-30,49-50H,9-24,31-32H2,1-8H3/b41-29+,42-30+.
What are the key properties of 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?
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 has a molecular weight of 693.04 g/mol, XLogP of 4.42, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135929532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).