N-[1-[4-bromo-1-[(5-ethenyl-6-methoxy-1-benzofuran-7-yl)oxy]heptan-3-yl]pyridin-1-ium-4-yl]-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nonanamide

C43H64BrN2O4+ — CID 91389935

IUPACN-[1-[4-bromo-1-[(5-ethenyl-6-methoxy-1-benzofuran-7-yl)oxy]heptan-3-yl]pyridin-1-ium-4-yl]-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nonanamide
SMILESC=Cc1cc2ccoc2c(OCCC(C(Br)CCC)[n+]2ccc(NC(=O)CC(C)CCCC(C)CCC3C(C)CCCC3(C)C)cc2)c1OC
InChIInChI=1S/C43H63BrN2O4/c1-9-13-37(44)38(22-27-50-42-40(48-8)33(10-2)29-34-21-26-49-41(34)42)46-24-19-35(20-25-46)45-39(47)28-31(4)15-11-14-30(3)17-18-36-32(5)16-12-23-43(36,6)7/h10,19-21,24-26,29-32,36-38H,2,9,11-18,22-23,27-28H2,1,3-8H3/p+1
InChIKeyMALKGTAXDFFJTA-UHFFFAOYSA-O
MW752.90 g/mol
LogP11.96
Rot. Bonds20

About N-[1-[4-bromo-1-[(5-ethenyl-6-methoxy-1-benzofuran-7-yl)oxy]heptan-3-yl]pyridin-1-ium-4-yl]-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nonanamide

N-[1-[4-bromo-1-[(5-ethenyl-6-methoxy-1-benzofuran-7-yl)oxy]heptan-3-yl]pyridin-1-ium-4-yl]-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nonanamide (PubChem CID 91389935) has the molecular formula C43H64BrN2O4+ and a molecular weight of 752.90 g/mol. Its IUPAC name is N-[1-[4-bromo-1-[(5-ethenyl-6-methoxy-1-benzofuran-7-yl)oxy]heptan-3-yl]pyridin-1-ium-4-yl]-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nonanamide.

Molecular Properties

Compound NameN-[1-[4-bromo-1-[(5-ethenyl-6-methoxy-1-benzofuran-7-yl)oxy]heptan-3-yl]pyridin-1-ium-4-yl]-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nonanamide
PubChem CID91389935
Molecular FormulaC43H64BrN2O4+
Molecular Weight752.90 g/mol
Exact Mass751.40
IUPAC NameN-[1-[4-bromo-1-[(5-ethenyl-6-methoxy-1-benzofuran-7-yl)oxy]heptan-3-yl]pyridin-1-ium-4-yl]-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nonanamide
SMILESC=Cc1cc2ccoc2c(OCCC(C(Br)CCC)[n+]2ccc(NC(=O)CC(C)CCCC(C)CCC3C(C)CCCC3(C)C)cc2)c1OC
InChIInChI=1S/C43H63BrN2O4/c1-9-13-37(44)38(22-27-50-42-40(48-8)33(10-2)29-34-21-26-49-41(34)42)46-24-19-35(20-25-46)45-39(47)28-31(4)15-11-14-30(3)17-18-36-32(5)16-12-23-43(36,6)7/h10,19-21,24-26,29-32,36-38H,2,9,11-18,22-23,27-28H2,1,3-8H3/p+1
InChIKeyMALKGTAXDFFJTA-UHFFFAOYSA-O
XLogP11.96
TPSA64.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.90
LogP ≤ 511.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[1-[4-bromo-1-[(5-ethenyl-6-methoxy-1-benzofuran-7-yl)oxy]heptan-3-yl]pyridin-1-ium-4-yl]-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nonanamide?
The IUPAC name of N-[1-[4-bromo-1-[(5-ethenyl-6-methoxy-1-benzofuran-7-yl)oxy]heptan-3-yl]pyridin-1-ium-4-yl]-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nonanamide (CID 91389935) is N-[1-[4-bromo-1-[(5-ethenyl-6-methoxy-1-benzofuran-7-yl)oxy]heptan-3-yl]pyridin-1-ium-4-yl]-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nonanamide.
What is the SMILES notation for N-[1-[4-bromo-1-[(5-ethenyl-6-methoxy-1-benzofuran-7-yl)oxy]heptan-3-yl]pyridin-1-ium-4-yl]-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nonanamide?
The canonical SMILES for N-[1-[4-bromo-1-[(5-ethenyl-6-methoxy-1-benzofuran-7-yl)oxy]heptan-3-yl]pyridin-1-ium-4-yl]-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nonanamide is C=Cc1cc2ccoc2c(OCCC(C(Br)CCC)[n+]2ccc(NC(=O)CC(C)CCCC(C)CCC3C(C)CCCC3(C)C)cc2)c1OC.
What is the InChIKey of N-[1-[4-bromo-1-[(5-ethenyl-6-methoxy-1-benzofuran-7-yl)oxy]heptan-3-yl]pyridin-1-ium-4-yl]-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nonanamide?
The InChIKey is MALKGTAXDFFJTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H63BrN2O4/c1-9-13-37(44)38(22-27-50-42-40(48-8)33(10-2)29-34-21-26-49-41(34)42)46-24-19-35(20-25-46)45-39(47)28-31(4)15-11-14-30(3)17-18-36-32(5)16-12-23-43(36,6)7/h10,19-21,24-26,29-32,36-38H,2,9,11-18,22-23,27-28H2,1,3-8H3/p+1.
What are the key properties of N-[1-[4-bromo-1-[(5-ethenyl-6-methoxy-1-benzofuran-7-yl)oxy]heptan-3-yl]pyridin-1-ium-4-yl]-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nonanamide?
N-[1-[4-bromo-1-[(5-ethenyl-6-methoxy-1-benzofuran-7-yl)oxy]heptan-3-yl]pyridin-1-ium-4-yl]-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nonanamide has a molecular weight of 752.90 g/mol, XLogP of 11.96, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-bromo-1-[(5-ethenyl-6-methoxy-1-benzofuran-7-yl)oxy]heptan-3-yl]pyridin-1-ium-4-yl]-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nonanamide is sourced from PubChem (CID 91389935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).