3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium

C42H57N4O4+ — CID 20625111

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium
SMILESC[N+](C)(CCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C42H56N4O4/c1-46(2,33-19-29-45-40(47)37-23-13-14-24-38(37)41(45)48)32-18-9-7-5-3-4-6-8-17-28-44-30-26-35(27-31-44)50-42(49)43-39-25-16-15-22-36(39)34-20-11-10-12-21-34/h10-16,20-25,35H,3-9,17-19,26-33H2,1-2H3/p+1
InChIKeyYIYBRHYHVSSDGY-UHFFFAOYSA-O
MW681.94 g/mol
LogP8.64
Rot. Bonds19

About 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium

3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium (PubChem CID 20625111) has the molecular formula C42H57N4O4+ and a molecular weight of 681.94 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium
PubChem CID20625111
Molecular FormulaC42H57N4O4+
Molecular Weight681.94 g/mol
Exact Mass681.44
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium
SMILESC[N+](C)(CCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C42H56N4O4/c1-46(2,33-19-29-45-40(47)37-23-13-14-24-38(37)41(45)48)32-18-9-7-5-3-4-6-8-17-28-44-30-26-35(27-31-44)50-42(49)43-39-25-16-15-22-36(39)34-20-11-10-12-21-34/h10-16,20-25,35H,3-9,17-19,26-33H2,1-2H3/p+1
InChIKeyYIYBRHYHVSSDGY-UHFFFAOYSA-O
XLogP8.64
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.94
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium (CID 20625111) is 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium is C[N+](C)(CCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium?
The InChIKey is YIYBRHYHVSSDGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H56N4O4/c1-46(2,33-19-29-45-40(47)37-23-13-14-24-38(37)41(45)48)32-18-9-7-5-3-4-6-8-17-28-44-30-26-35(27-31-44)50-42(49)43-39-25-16-15-22-36(39)34-20-11-10-12-21-34/h10-16,20-25,35H,3-9,17-19,26-33H2,1-2H3/p+1.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium?
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium has a molecular weight of 681.94 g/mol, XLogP of 8.64, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium is sourced from PubChem (CID 20625111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).