(4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium

C25H38NO3+ — CID 7714670

IUPAC(4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium
SMILESCCOc1ccc(C[NH2+]CC[C@@H](CCC(C)C)c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C25H37NO3/c1-6-29-24-14-8-20(17-25(24)28-5)18-26-16-15-22(9-7-19(2)3)21-10-12-23(27-4)13-11-21/h8,10-14,17,19,22,26H,6-7,9,15-16,18H2,1-5H3/p+1/t22-/m1/s1
InChIKeyWQTJXHGKJLCVKM-JOCHJYFZSA-O
MW400.58 g/mol
LogP4.78
Rot. Bonds13

About (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium

(4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium (PubChem CID 7714670) has the molecular formula C25H38NO3+ and a molecular weight of 400.58 g/mol. Its IUPAC name is (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium.

Molecular Properties

Compound Name(4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium
PubChem CID7714670
Molecular FormulaC25H38NO3+
Molecular Weight400.58 g/mol
Exact Mass400.28
IUPAC Name(4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium
SMILESCCOc1ccc(C[NH2+]CC[C@@H](CCC(C)C)c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C25H37NO3/c1-6-29-24-14-8-20(17-25(24)28-5)18-26-16-15-22(9-7-19(2)3)21-10-12-23(27-4)13-11-21/h8,10-14,17,19,22,26H,6-7,9,15-16,18H2,1-5H3/p+1/t22-/m1/s1
InChIKeyWQTJXHGKJLCVKM-JOCHJYFZSA-O
XLogP4.78
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium
CID 7581729
(3-ethoxy-4-methoxyphenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 8636164
(3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium
CID 7094102
(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 7380519
(3-ethoxy-4-phenylmethoxyphenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 8635968
(2R)-4-(4-ethoxy-3-methoxyphenyl)butan-2-ol
CID 94920372
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine
CID 7707299
[(3,4-diethoxyphenyl)-(4-methoxyphenyl)methyl]azanium
CID 4712225
[(3,4-diethoxyphenyl)-(4-methoxyphenyl)methyl]azanium chloride
CID 23004770
(1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264606
[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(4-methoxyphenyl)methyl]azanium
CID 7379837
(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171210846

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium?
The IUPAC name of (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium (CID 7714670) is (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium.
What is the SMILES notation for (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium?
The canonical SMILES for (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium is CCOc1ccc(C[NH2+]CC[C@@H](CCC(C)C)c2ccc(OC)cc2)cc1OC.
What is the InChIKey of (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium?
The InChIKey is WQTJXHGKJLCVKM-JOCHJYFZSA-O. The full InChI is InChI=1S/C25H37NO3/c1-6-29-24-14-8-20(17-25(24)28-5)18-26-16-15-22(9-7-19(2)3)21-10-12-23(27-4)13-11-21/h8,10-14,17,19,22,26H,6-7,9,15-16,18H2,1-5H3/p+1/t22-/m1/s1.
What are the key properties of (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium?
(4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium has a molecular weight of 400.58 g/mol, XLogP of 4.78, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium is sourced from PubChem (CID 7714670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).