3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[10-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]decyl]azanium

C41H55N4O4+ — CID 20625110

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[10-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]decyl]azanium
SMILESC[N+](C)(CCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C41H54N4O4/c1-45(2,32-18-28-44-39(46)36-22-12-13-23-37(36)40(44)47)31-17-8-6-4-3-5-7-16-27-43-29-25-34(26-30-43)49-41(48)42-38-24-15-14-21-35(38)33-19-10-9-11-20-33/h9-15,19-24,34H,3-8,16-18,25-32H2,1-2H3/p+1
InChIKeyAVSQCWTYRQHBJK-UHFFFAOYSA-O
MW667.92 g/mol
LogP8.25
Rot. Bonds18

About 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[10-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]decyl]azanium

3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[10-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]decyl]azanium (PubChem CID 20625110) has the molecular formula C41H55N4O4+ and a molecular weight of 667.92 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[10-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]decyl]azanium.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[10-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]decyl]azanium
PubChem CID20625110
Molecular FormulaC41H55N4O4+
Molecular Weight667.92 g/mol
Exact Mass667.42
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[10-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]decyl]azanium
SMILESC[N+](C)(CCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C41H54N4O4/c1-45(2,32-18-28-44-39(46)36-22-12-13-23-37(36)40(44)47)31-17-8-6-4-3-5-7-16-27-43-29-25-34(26-30-43)49-41(48)42-38-24-15-14-21-35(38)33-19-10-9-11-20-33/h9-15,19-24,34H,3-8,16-18,25-32H2,1-2H3/p+1
InChIKeyAVSQCWTYRQHBJK-UHFFFAOYSA-O
XLogP8.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.92
LogP ≤ 58.25
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-[10-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]decyl]azanium?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[10-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]decyl]azanium (CID 20625110) is 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[10-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]decyl]azanium.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[10-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]decyl]azanium?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[10-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]decyl]azanium is C[N+](C)(CCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[10-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]decyl]azanium?
The InChIKey is AVSQCWTYRQHBJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H54N4O4/c1-45(2,32-18-28-44-39(46)36-22-12-13-23-37(36)40(44)47)31-17-8-6-4-3-5-7-16-27-43-29-25-34(26-30-43)49-41(48)42-38-24-15-14-21-35(38)33-19-10-9-11-20-33/h9-15,19-24,34H,3-8,16-18,25-32H2,1-2H3/p+1.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[10-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]decyl]azanium?
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[10-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]decyl]azanium has a molecular weight of 667.92 g/mol, XLogP of 8.25, 18 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-[10-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]decyl]azanium is sourced from PubChem (CID 20625110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).