(E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(2,3,4-trimethylphenyl)prop-2-enamide;hydroiodide

C34H44IN2O4+ — CID 161068196

About (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(2,3,4-trimethylphenyl)prop-2-enamide;hydroiodide

(E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(2,3,4-trimethylphenyl)prop-2-enamide;hydroiodide (PubChem CID 161068196) has the molecular formula C34H44IN2O4+ and a molecular weight of 671.64 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(2,3,4-trimethylphenyl)prop-2-enamide;hydroiodide.

Molecular Properties

• Compound Name: (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(2,3,4-trimethylphenyl)prop-2-enamide;hydroiodide
• PubChem CID: 161068196
• Molecular Formula: C34H44IN2O4+
• Molecular Weight: 671.64 g/mol
• Exact Mass: 671.23
• IUPAC Name: (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(2,3,4-trimethylphenyl)prop-2-enamide;hydroiodide
• SMILES: Cc1ccc(/C=C/C(=O)N(C)[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N+]4(C)CC3CC3)[C@H]2O6)c(C)c1C.I
• InChI: InChI=1S/C34H42N2O4.HI/c1-20-6-9-24(22(3)21(20)2)11-13-29(38)35(4)26-14-15-34(39)28-18-25-10-12-27(37)31-30(25)33(34,32(26)40-31)16-17-36(28,5)19-23-7-8-23;/h6,9-13,23,26,28,32,39H,7-8,14-19H2,1-5H3;1H/p+1/b13-11+;/t26-,28+,32-,33-,34+,36?;/m0./s1
• InChIKey: ZPSAHMFXRQCNHJ-UNMFJSDCSA-O
• XLogP: 5.18
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.64
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(2,3,4-trimethylphenyl)prop-2-enamide;hydroiodide?

The IUPAC name of (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(2,3,4-trimethylphenyl)prop-2-enamide;hydroiodide (CID 161068196) is (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(2,3,4-trimethylphenyl)prop-2-enamide;hydroiodide.

What is the SMILES notation for (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(2,3,4-trimethylphenyl)prop-2-enamide;hydroiodide?

The canonical SMILES for (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(2,3,4-trimethylphenyl)prop-2-enamide;hydroiodide is Cc1ccc(/C=C/C(=O)N(C)[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N+]4(C)CC3CC3)[C@H]2O6)c(C)c1C.I.

What is the InChIKey of (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(2,3,4-trimethylphenyl)prop-2-enamide;hydroiodide?

The InChIKey is ZPSAHMFXRQCNHJ-UNMFJSDCSA-O. The full InChI is InChI=1S/C34H42N2O4.HI/c1-20-6-9-24(22(3)21(20)2)11-13-29(38)35(4)26-14-15-34(39)28-18-25-10-12-27(37)31-30(25)33(34,32(26)40-31)16-17-36(28,5)19-23-7-8-23;/h6,9-13,23,26,28,32,39H,7-8,14-19H2,1-5H3;1H/p+1/b13-11+;/t26-,28+,32-,33-,34+,36?;/m0./s1.

What are the key properties of (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(2,3,4-trimethylphenyl)prop-2-enamide;hydroiodide?

(E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(2,3,4-trimethylphenyl)prop-2-enamide;hydroiodide has a molecular weight of 671.64 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(2,3,4-trimethylphenyl)prop-2-enamide;hydroiodide is sourced from PubChem (CID 161068196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).