(3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium

C27H29INO+ — CID 171054015

IUPAC(3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium
SMILESCCCC[C@H]1Cc2cc(OC)ccc2C(c2ccc(I)cc2)=[N+]1Cc1ccccc1
InChIInChI=1S/C27H29INO/c1-3-4-10-24-17-22-18-25(30-2)15-16-26(22)27(21-11-13-23(28)14-12-21)29(24)19-20-8-6-5-7-9-20/h5-9,11-16,18,24H,3-4,10,17,19H2,1-2H3/q+1/t24-/m0/s1
InChIKeyZFLHNLRHZQQIJY-DEOSSOPVSA-N
MW510.44 g/mol
LogP6.46
Rot. Bonds7

About (3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium

(3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium (PubChem CID 171054015) has the molecular formula C27H29INO+ and a molecular weight of 510.44 g/mol. Its IUPAC name is (3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name(3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium
PubChem CID171054015
Molecular FormulaC27H29INO+
Molecular Weight510.44 g/mol
Exact Mass510.13
IUPAC Name(3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium
SMILESCCCC[C@H]1Cc2cc(OC)ccc2C(c2ccc(I)cc2)=[N+]1Cc1ccccc1
InChIInChI=1S/C27H29INO/c1-3-4-10-24-17-22-18-25(30-2)15-16-26(22)27(21-11-13-23(28)14-12-21)29(24)19-20-8-6-5-7-9-20/h5-9,11-16,18,24H,3-4,10,17,19H2,1-2H3/q+1/t24-/m0/s1
InChIKeyZFLHNLRHZQQIJY-DEOSSOPVSA-N
XLogP6.46
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.44
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 171053999
6-methoxy-2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinolin-2-ium chloride
CID 22013944
3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline
CID 155125249
butyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate
CID 11324732
3-butyl-6-methoxy-1-quinolin-6-yl-3,4-dihydroisoquinoline
CID 155125260
N-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine
CID 175690634
2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium
CID 87620685
2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium
CID 87622802
6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium
CID 6712889
3,8-dimethoxy-5,10-diphenylindeno[2,1-a]indene
CID 101491428
7-methoxy-4-(4-methoxyphenyl)-3-phenylsulfanyl-1,2-dihydronaphthalene
CID 11689312
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of (3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium (CID 171054015) is (3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for (3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for (3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium is CCCC[C@H]1Cc2cc(OC)ccc2C(c2ccc(I)cc2)=[N+]1Cc1ccccc1.
What is the InChIKey of (3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium?
The InChIKey is ZFLHNLRHZQQIJY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29INO/c1-3-4-10-24-17-22-18-25(30-2)15-16-26(22)27(21-11-13-23(28)14-12-21)29(24)19-20-8-6-5-7-9-20/h5-9,11-16,18,24H,3-4,10,17,19H2,1-2H3/q+1/t24-/m0/s1.
What are the key properties of (3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium?
(3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium has a molecular weight of 510.44 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 171054015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).