1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol

C36H44N2O2+2 — CID 7897158

IUPAC1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol
SMILESOc1ccc2c(C[NH+]3CCC(Cc4ccccc4)CC3)c(O)ccc2c1C[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C36H42N2O2/c39-35-13-12-32-31(33(35)25-37-19-15-29(16-20-37)23-27-7-3-1-4-8-27)11-14-36(40)34(32)26-38-21-17-30(18-22-38)24-28-9-5-2-6-10-28/h1-14,29-30,39-40H,15-26H2/p+2
InChIKeyCIDRHJBDPDXZHH-UHFFFAOYSA-P
MW536.76 g/mol
LogP4.33
Rot. Bonds8

About 1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol

1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol (PubChem CID 7897158) has the molecular formula C36H44N2O2+2 and a molecular weight of 536.76 g/mol. Its IUPAC name is 1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol.

Molecular Properties

Compound Name1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol
PubChem CID7897158
Molecular FormulaC36H44N2O2+2
Molecular Weight536.76 g/mol
Exact Mass536.34
IUPAC Name1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol
SMILESOc1ccc2c(C[NH+]3CCC(Cc4ccccc4)CC3)c(O)ccc2c1C[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C36H42N2O2/c39-35-13-12-32-31(33(35)25-37-19-15-29(16-20-37)23-27-7-3-1-4-8-27)11-14-36(40)34(32)26-38-21-17-30(18-22-38)24-28-9-5-2-6-10-28/h1-14,29-30,39-40H,15-26H2/p+2
InChIKeyCIDRHJBDPDXZHH-UHFFFAOYSA-P
XLogP4.33
TPSA49.34 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.76
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol with MolForge

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Related Compounds

1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxynaphthalen-2-ol
CID 7911135
4-benzyl-1-[(3,4-dichlorophenyl)methyl]piperidin-1-ium
CID 7375018
2-(4-benzylpiperidin-1-ium-1-yl)acetamide
CID 40636152
cyclopropylmethylbenzene;ethane;methane
CID 142248267
3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate
CID 42206463
1-(morpholin-4-ium-4-ylmethyl)naphthalen-2-ol
CID 6927732
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-N-(2-chlorophenyl)benzamide
CID 6968884
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 1398579
2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate
CID 42301740
2-(cyclopropylmethyl)phenol
CID 23014132
4-benzyl-1-[2-(2-fluorophenoxy)ethyl]piperidin-1-ium
CID 7375813
1-[(4-benzylpiperidin-1-ium-1-yl)methyl]benzimidazole
CID 5067732

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol?
The IUPAC name of 1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol (CID 7897158) is 1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol.
What is the SMILES notation for 1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol?
The canonical SMILES for 1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol is Oc1ccc2c(C[NH+]3CCC(Cc4ccccc4)CC3)c(O)ccc2c1C[NH+]1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol?
The InChIKey is CIDRHJBDPDXZHH-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H42N2O2/c39-35-13-12-32-31(33(35)25-37-19-15-29(16-20-37)23-27-7-3-1-4-8-27)11-14-36(40)34(32)26-38-21-17-30(18-22-38)24-28-9-5-2-6-10-28/h1-14,29-30,39-40H,15-26H2/p+2.
What are the key properties of 1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol?
1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol has a molecular weight of 536.76 g/mol, XLogP of 4.33, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol is sourced from PubChem (CID 7897158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).