3-chloro-2-methylprop-1-ene;2-[3-(dimethylamino)propyl]-6-methoxybenzo[de]isoquinoline-1,3-dione;methane;3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-(2-methylprop-2-enyl)azanium;propan-2-ol;chloride

C48H66Cl2N4O7 — CID 163883506

About 3-chloro-2-methylprop-1-ene;2-[3-(dimethylamino)propyl]-6-methoxybenzo[de]isoquinoline-1,3-dione;methane;3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-(2-methylprop-2-enyl)azanium;propan-2-ol;chloride

3-chloro-2-methylprop-1-ene;2-[3-(dimethylamino)propyl]-6-methoxybenzo[de]isoquinoline-1,3-dione;methane;3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-(2-methylprop-2-enyl)azanium;propan-2-ol;chloride (PubChem CID 163883506) has the molecular formula C48H66Cl2N4O7 and a molecular weight of 881.98 g/mol. Its IUPAC name is 3-chloro-2-methylprop-1-ene;2-[3-(dimethylamino)propyl]-6-methoxybenzo[de]isoquinoline-1,3-dione;methane;3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-(2-methylprop-2-enyl)azanium;propan-2-ol;chloride.

Molecular Properties

• Compound Name: 3-chloro-2-methylprop-1-ene;2-[3-(dimethylamino)propyl]-6-methoxybenzo[de]isoquinoline-1,3-dione;methane;3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-(2-methylprop-2-enyl)azanium;propan-2-ol;chloride
• PubChem CID: 163883506
• Molecular Formula: C48H66Cl2N4O7
• Molecular Weight: 881.98 g/mol
• Exact Mass: 880.43
• IUPAC Name: 3-chloro-2-methylprop-1-ene;2-[3-(dimethylamino)propyl]-6-methoxybenzo[de]isoquinoline-1,3-dione;methane;3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-(2-methylprop-2-enyl)azanium;propan-2-ol;chloride
• SMILES: C.C=C(C)CCl.C=C(C)C[N+](C)(C)CCCN1C(=O)c2cccc3c(OC)ccc(c23)C1=O.CC(C)O.COc1ccc2c3c(cccc13)C(=O)N(CCCN(C)C)C2=O.[Cl-]
• InChI: InChI=1S/C22H27N2O3.C18H20N2O3.C4H7Cl.C3H8O.CH4.ClH/c1-15(2)14-24(3,4)13-7-12-23-21(25)17-9-6-8-16-19(27-5)11-10-18(20(16)17)22(23)26;1-19(2)10-5-11-20-17(21)13-7-4-6-12-15(23-3)9-8-14(16(12)13)18(20)22;1-4(2)3-5;1-3(2)4;;/h6,8-11H,1,7,12-14H2,2-5H3;4,6-9H,5,10-11H2,1-3H3;1,3H2,2H3;3-4H,1-2H3;1H4;1H/q+1;;;;;/p-1
• InChIKey: RLCVAICQSRISHG-UHFFFAOYSA-M
• XLogP: 5.71
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.98
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methylprop-1-ene;2-[3-(dimethylamino)propyl]-6-methoxybenzo[de]isoquinoline-1,3-dione;methane;3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-(2-methylprop-2-enyl)azanium;propan-2-ol;chloride?

The IUPAC name of 3-chloro-2-methylprop-1-ene;2-[3-(dimethylamino)propyl]-6-methoxybenzo[de]isoquinoline-1,3-dione;methane;3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-(2-methylprop-2-enyl)azanium;propan-2-ol;chloride (CID 163883506) is 3-chloro-2-methylprop-1-ene;2-[3-(dimethylamino)propyl]-6-methoxybenzo[de]isoquinoline-1,3-dione;methane;3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-(2-methylprop-2-enyl)azanium;propan-2-ol;chloride.

What is the SMILES notation for 3-chloro-2-methylprop-1-ene;2-[3-(dimethylamino)propyl]-6-methoxybenzo[de]isoquinoline-1,3-dione;methane;3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-(2-methylprop-2-enyl)azanium;propan-2-ol;chloride?

The canonical SMILES for 3-chloro-2-methylprop-1-ene;2-[3-(dimethylamino)propyl]-6-methoxybenzo[de]isoquinoline-1,3-dione;methane;3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-(2-methylprop-2-enyl)azanium;propan-2-ol;chloride is C.C=C(C)CCl.C=C(C)C[N+](C)(C)CCCN1C(=O)c2cccc3c(OC)ccc(c23)C1=O.CC(C)O.COc1ccc2c3c(cccc13)C(=O)N(CCCN(C)C)C2=O.[Cl-].

What is the InChIKey of 3-chloro-2-methylprop-1-ene;2-[3-(dimethylamino)propyl]-6-methoxybenzo[de]isoquinoline-1,3-dione;methane;3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-(2-methylprop-2-enyl)azanium;propan-2-ol;chloride?

The InChIKey is RLCVAICQSRISHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N2O3.C18H20N2O3.C4H7Cl.C3H8O.CH4.ClH/c1-15(2)14-24(3,4)13-7-12-23-21(25)17-9-6-8-16-19(27-5)11-10-18(20(16)17)22(23)26;1-19(2)10-5-11-20-17(21)13-7-4-6-12-15(23-3)9-8-14(16(12)13)18(20)22;1-4(2)3-5;1-3(2)4;;/h6,8-11H,1,7,12-14H2,2-5H3;4,6-9H,5,10-11H2,1-3H3;1,3H2,2H3;3-4H,1-2H3;1H4;1H/q+1;;;;;/p-1.

What are the key properties of 3-chloro-2-methylprop-1-ene;2-[3-(dimethylamino)propyl]-6-methoxybenzo[de]isoquinoline-1,3-dione;methane;3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-(2-methylprop-2-enyl)azanium;propan-2-ol;chloride?

3-chloro-2-methylprop-1-ene;2-[3-(dimethylamino)propyl]-6-methoxybenzo[de]isoquinoline-1,3-dione;methane;3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-(2-methylprop-2-enyl)azanium;propan-2-ol;chloride has a molecular weight of 881.98 g/mol, XLogP of 5.71, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-methylprop-1-ene;2-[3-(dimethylamino)propyl]-6-methoxybenzo[de]isoquinoline-1,3-dione;methane;3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-(2-methylprop-2-enyl)azanium;propan-2-ol;chloride is sourced from PubChem (CID 163883506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).