(3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium

C62H104N4O4+4 — CID 158678740

IUPAC(3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium
SMILESCOc1c(C)cccc1C[N+](C)(C)CC[N+](C)(C)Cc1cccc(C)c1OC.COc1c(C[N+](C)(C)CC[N+](C)(C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OC)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C38H66N2O2.C24H38N2O2/c1-35(2,3)29-21-27(33(41-17)31(23-29)37(7,8)9)25-39(13,14)19-20-40(15,16)26-28-22-30(36(4,5)6)24-32(34(28)42-18)38(10,11)12;1-19-11-9-13-21(23(19)27-7)17-25(3,4)15-16-26(5,6)18-22-14-10-12-20(2)24(22)28-8/h21-24H,19-20,25-26H2,1-18H3;9-14H,15-18H2,1-8H3/q2*+2
InChIKeyIHGQXSSTNRBTPN-UHFFFAOYSA-N
MW969.54 g/mol
LogP12.92
Rot. Bonds18

About (3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium

(3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium (PubChem CID 158678740) has the molecular formula C62H104N4O4+4 and a molecular weight of 969.54 g/mol. Its IUPAC name is (3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name(3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium
PubChem CID158678740
Molecular FormulaC62H104N4O4+4
Molecular Weight969.54 g/mol
Exact Mass968.80
IUPAC Name(3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium
SMILESCOc1c(C)cccc1C[N+](C)(C)CC[N+](C)(C)Cc1cccc(C)c1OC.COc1c(C[N+](C)(C)CC[N+](C)(C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OC)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C38H66N2O2.C24H38N2O2/c1-35(2,3)29-21-27(33(41-17)31(23-29)37(7,8)9)25-39(13,14)19-20-40(15,16)26-28-22-30(36(4,5)6)24-32(34(28)42-18)38(10,11)12;1-19-11-9-13-21(23(19)27-7)17-25(3,4)15-16-26(5,6)18-22-14-10-12-20(2)24(22)28-8/h21-24H,19-20,25-26H2,1-18H3;9-14H,15-18H2,1-8H3/q2*+2
InChIKeyIHGQXSSTNRBTPN-UHFFFAOYSA-N
XLogP12.92
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.54
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium with MolForge

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Related Compounds

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1-(3-tert-butyl-2-methoxyphenyl)-N-methylmethanamine
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3-(5-tert-butyl-2-methoxy-3-methylphenyl)propan-1-ol
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(2S)-2-amino-2-(2-methoxy-3-methylphenyl)propan-1-ol
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1-(2-methoxy-3-methylphenyl)propan-2-amine
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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium?
The IUPAC name of (3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium (CID 158678740) is (3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium.
What is the SMILES notation for (3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium?
The canonical SMILES for (3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium is COc1c(C)cccc1C[N+](C)(C)CC[N+](C)(C)Cc1cccc(C)c1OC.COc1c(C[N+](C)(C)CC[N+](C)(C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OC)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium?
The InChIKey is IHGQXSSTNRBTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N2O2.C24H38N2O2/c1-35(2,3)29-21-27(33(41-17)31(23-29)37(7,8)9)25-39(13,14)19-20-40(15,16)26-28-22-30(36(4,5)6)24-32(34(28)42-18)38(10,11)12;1-19-11-9-13-21(23(19)27-7)17-25(3,4)15-16-26(5,6)18-22-14-10-12-20(2)24(22)28-8/h21-24H,19-20,25-26H2,1-18H3;9-14H,15-18H2,1-8H3/q2*+2.
What are the key properties of (3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium?
(3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium has a molecular weight of 969.54 g/mol, XLogP of 12.92, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium is sourced from PubChem (CID 158678740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).