(4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium

C18H27N2O4+ — CID 11904817

IUPAC(4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium
SMILESCOc1cc(C[NH+]2CCC[C@H]3CCCC[C@@H]32)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H26N2O4/c1-23-17-10-14(16(20(21)22)11-18(17)24-2)12-19-9-5-7-13-6-3-4-8-15(13)19/h10-11,13,15H,3-9,12H2,1-2H3/p+1/t13-,15+/m1/s1
InChIKeyTVLFCBDSKNDCPN-HIFRSBDPSA-O
MW335.42 g/mol
LogP2.35
Rot. Bonds5

About (4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium

(4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium (PubChem CID 11904817) has the molecular formula C18H27N2O4+ and a molecular weight of 335.42 g/mol. Its IUPAC name is (4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium.

Molecular Properties

Compound Name(4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium
PubChem CID11904817
Molecular FormulaC18H27N2O4+
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name(4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium
SMILESCOc1cc(C[NH+]2CCC[C@H]3CCCC[C@@H]32)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H26N2O4/c1-23-17-10-14(16(20(21)22)11-18(17)24-2)12-19-9-5-7-13-6-3-4-8-15(13)19/h10-11,13,15H,3-9,12H2,1-2H3/p+1/t13-,15+/m1/s1
InChIKeyTVLFCBDSKNDCPN-HIFRSBDPSA-O
XLogP2.35
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4aS,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11904820
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4755043
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 11931197
(4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate
CID 67004053
(1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium
CID 11905908
cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 792195
2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol
CID 60889351
(1R,8aS)-1-cyclohexyl-2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 7464114
1-cyclohexyl-2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 2867939
(1R,8aR)-1-cyclohexyl-2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6555340
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 7446430

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium?
The IUPAC name of (4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium (CID 11904817) is (4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium.
What is the SMILES notation for (4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium?
The canonical SMILES for (4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium is COc1cc(C[NH+]2CCC[C@H]3CCCC[C@@H]32)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium?
The InChIKey is TVLFCBDSKNDCPN-HIFRSBDPSA-O. The full InChI is InChI=1S/C18H26N2O4/c1-23-17-10-14(16(20(21)22)11-18(17)24-2)12-19-9-5-7-13-6-3-4-8-15(13)19/h10-11,13,15H,3-9,12H2,1-2H3/p+1/t13-,15+/m1/s1.
What are the key properties of (4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium?
(4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium has a molecular weight of 335.42 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium is sourced from PubChem (CID 11904817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).