N-(3-ethyl-6-fluoro-2,4-dimethyl-4-propan-2-yl-3-propylisoquinolin-2-ium-1-yl)-N-[2-(3-heptan-4-ylphenyl)phenyl]-2-methylpropanimidamide

C42H59FN3+ — CID 123846612

IUPACN-(3-ethyl-6-fluoro-2,4-dimethyl-4-propan-2-yl-3-propylisoquinolin-2-ium-1-yl)-N-[2-(3-heptan-4-ylphenyl)phenyl]-2-methylpropanimidamide
SMILES[H]/N=C(\C(C)C)N(C1=[N+](C)C(CC)(CCC)C(C)(C(C)C)c2cc(F)ccc21)c1ccccc1-c1cccc(C(CCC)CCC)c1
InChIInChI=1S/C42H59FN3/c1-11-18-31(19-12-2)32-20-17-21-33(27-32)35-22-15-16-23-38(35)46(39(44)29(5)6)40-36-25-24-34(43)28-37(36)41(9,30(7)8)42(14-4,26-13-3)45(40)10/h15-17,20-25,27-31,44H,11-14,18-19,26H2,1-10H3/q+1/b44-39+
InChIKeyLVPLGFHAIKXSBV-KTLUUWRGSA-N
MW624.95 g/mol
LogP11.58
Rot. Bonds12

About N-(3-ethyl-6-fluoro-2,4-dimethyl-4-propan-2-yl-3-propylisoquinolin-2-ium-1-yl)-N-[2-(3-heptan-4-ylphenyl)phenyl]-2-methylpropanimidamide

N-(3-ethyl-6-fluoro-2,4-dimethyl-4-propan-2-yl-3-propylisoquinolin-2-ium-1-yl)-N-[2-(3-heptan-4-ylphenyl)phenyl]-2-methylpropanimidamide (PubChem CID 123846612) has the molecular formula C42H59FN3+ and a molecular weight of 624.95 g/mol. Its IUPAC name is N-(3-ethyl-6-fluoro-2,4-dimethyl-4-propan-2-yl-3-propylisoquinolin-2-ium-1-yl)-N-[2-(3-heptan-4-ylphenyl)phenyl]-2-methylpropanimidamide.

Molecular Properties

Compound NameN-(3-ethyl-6-fluoro-2,4-dimethyl-4-propan-2-yl-3-propylisoquinolin-2-ium-1-yl)-N-[2-(3-heptan-4-ylphenyl)phenyl]-2-methylpropanimidamide
PubChem CID123846612
Molecular FormulaC42H59FN3+
Molecular Weight624.95 g/mol
Exact Mass624.47
IUPAC NameN-(3-ethyl-6-fluoro-2,4-dimethyl-4-propan-2-yl-3-propylisoquinolin-2-ium-1-yl)-N-[2-(3-heptan-4-ylphenyl)phenyl]-2-methylpropanimidamide
SMILES[H]/N=C(\C(C)C)N(C1=[N+](C)C(CC)(CCC)C(C)(C(C)C)c2cc(F)ccc21)c1ccccc1-c1cccc(C(CCC)CCC)c1
InChIInChI=1S/C42H59FN3/c1-11-18-31(19-12-2)32-20-17-21-33(27-32)35-22-15-16-23-38(35)46(39(44)29(5)6)40-36-25-24-34(43)28-37(36)41(9,30(7)8)42(14-4,26-13-3)45(40)10/h15-17,20-25,27-31,44H,11-14,18-19,26H2,1-10H3/q+1/b44-39+
InChIKeyLVPLGFHAIKXSBV-KTLUUWRGSA-N
XLogP11.58
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.95
LogP ≤ 511.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-6-fluoro-2,4-dimethyl-4-propan-2-yl-3-propylisoquinolin-2-ium-1-yl)-N-[2-(3-heptan-4-ylphenyl)phenyl]-2-methylpropanimidamide?
The IUPAC name of N-(3-ethyl-6-fluoro-2,4-dimethyl-4-propan-2-yl-3-propylisoquinolin-2-ium-1-yl)-N-[2-(3-heptan-4-ylphenyl)phenyl]-2-methylpropanimidamide (CID 123846612) is N-(3-ethyl-6-fluoro-2,4-dimethyl-4-propan-2-yl-3-propylisoquinolin-2-ium-1-yl)-N-[2-(3-heptan-4-ylphenyl)phenyl]-2-methylpropanimidamide.
What is the SMILES notation for N-(3-ethyl-6-fluoro-2,4-dimethyl-4-propan-2-yl-3-propylisoquinolin-2-ium-1-yl)-N-[2-(3-heptan-4-ylphenyl)phenyl]-2-methylpropanimidamide?
The canonical SMILES for N-(3-ethyl-6-fluoro-2,4-dimethyl-4-propan-2-yl-3-propylisoquinolin-2-ium-1-yl)-N-[2-(3-heptan-4-ylphenyl)phenyl]-2-methylpropanimidamide is [H]/N=C(\C(C)C)N(C1=[N+](C)C(CC)(CCC)C(C)(C(C)C)c2cc(F)ccc21)c1ccccc1-c1cccc(C(CCC)CCC)c1.
What is the InChIKey of N-(3-ethyl-6-fluoro-2,4-dimethyl-4-propan-2-yl-3-propylisoquinolin-2-ium-1-yl)-N-[2-(3-heptan-4-ylphenyl)phenyl]-2-methylpropanimidamide?
The InChIKey is LVPLGFHAIKXSBV-KTLUUWRGSA-N. The full InChI is InChI=1S/C42H59FN3/c1-11-18-31(19-12-2)32-20-17-21-33(27-32)35-22-15-16-23-38(35)46(39(44)29(5)6)40-36-25-24-34(43)28-37(36)41(9,30(7)8)42(14-4,26-13-3)45(40)10/h15-17,20-25,27-31,44H,11-14,18-19,26H2,1-10H3/q+1/b44-39+.
What are the key properties of N-(3-ethyl-6-fluoro-2,4-dimethyl-4-propan-2-yl-3-propylisoquinolin-2-ium-1-yl)-N-[2-(3-heptan-4-ylphenyl)phenyl]-2-methylpropanimidamide?
N-(3-ethyl-6-fluoro-2,4-dimethyl-4-propan-2-yl-3-propylisoquinolin-2-ium-1-yl)-N-[2-(3-heptan-4-ylphenyl)phenyl]-2-methylpropanimidamide has a molecular weight of 624.95 g/mol, XLogP of 11.58, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-6-fluoro-2,4-dimethyl-4-propan-2-yl-3-propylisoquinolin-2-ium-1-yl)-N-[2-(3-heptan-4-ylphenyl)phenyl]-2-methylpropanimidamide is sourced from PubChem (CID 123846612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).