(3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium

C21H32NO3+ — CID 7094102

IUPAC(3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium
SMILESCOc1ccc(C[NH2+]CC[C@@H](CCC(C)C)c2ccco2)cc1OC
InChIInChI=1S/C21H31NO3/c1-16(2)7-9-18(19-6-5-13-25-19)11-12-22-15-17-8-10-20(23-3)21(14-17)24-4/h5-6,8,10,13-14,16,18,22H,7,9,11-12,15H2,1-4H3/p+1/t18-/m1/s1
InChIKeyNBBCJJMEMKWYAC-GOSISDBHSA-O
MW346.49 g/mol
LogP3.97
Rot. Bonds11

About (3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium

(3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium (PubChem CID 7094102) has the molecular formula C21H32NO3+ and a molecular weight of 346.49 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium
PubChem CID7094102
Molecular FormulaC21H32NO3+
Molecular Weight346.49 g/mol
Exact Mass346.24
IUPAC Name(3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium
SMILESCOc1ccc(C[NH2+]CC[C@@H](CCC(C)C)c2ccco2)cc1OC
InChIInChI=1S/C21H31NO3/c1-16(2)7-9-18(19-6-5-13-25-19)11-12-22-15-17-8-10-20(23-3)21(14-17)24-4/h5-6,8,10,13-14,16,18,22H,7,9,11-12,15H2,1-4H3/p+1/t18-/m1/s1
InChIKeyNBBCJJMEMKWYAC-GOSISDBHSA-O
XLogP3.97
TPSA48.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 53.97
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
(4-ethoxy-3-methoxyphenyl)methyl-[(3R)-3-(4-methoxyphenyl)-6-methylheptyl]azanium
CID 7714670
(3,4-dimethoxyphenyl)methyl-[(2R)-1-[(3,4-dimethoxyphenyl)methylazaniumyl]propan-2-yl]azanium
CID 7203495
2-[(3,4-dimethoxyphenyl)methyl]furan
CID 71735507
[(3S)-3-(furan-2-yl)-6-methylheptyl]-(4-methylcyclohexyl)azanium
CID 7553123
[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(furan-2-ylmethyl)azanium
CID 7458263
2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]acetamide
CID 41453426
1-(furan-2-yl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 86978923
(3,4-dimethoxyphenyl)methyl-prop-2-enylazanium
CID 2197774
2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium
CID 2168782
1-(3,4-dimethoxyphenyl)-N-[(1S)-1-(furan-2-yl)ethyl]propan-1-amine
CID 81391321
(3,4-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]azanium
CID 7452788

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium?
The IUPAC name of (3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium (CID 7094102) is (3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium is COc1ccc(C[NH2+]CC[C@@H](CCC(C)C)c2ccco2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium?
The InChIKey is NBBCJJMEMKWYAC-GOSISDBHSA-O. The full InChI is InChI=1S/C21H31NO3/c1-16(2)7-9-18(19-6-5-13-25-19)11-12-22-15-17-8-10-20(23-3)21(14-17)24-4/h5-6,8,10,13-14,16,18,22H,7,9,11-12,15H2,1-4H3/p+1/t18-/m1/s1.
What are the key properties of (3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium?
(3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium has a molecular weight of 346.49 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl-[(3R)-3-(furan-2-yl)-6-methylheptyl]azanium is sourced from PubChem (CID 7094102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).