N-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide

C31H43IN2O2 — CID 10507822

IUPACN-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
SMILESCCC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIInChI=1S/C31H42N2O2.HI/c1-2-20-33(23-24-12-6-4-3-5-7-13-24)21-18-25(19-22-33)32-31(34)30-26-14-8-10-16-28(26)35-29-17-11-9-15-27(29)30;/h8-11,14-17,24-25,30H,2-7,12-13,18-23H2,1H3;1H
InChIKeyLBQZHOGHEGMWQM-UHFFFAOYSA-N
MW602.60 g/mol
LogP3.79
Rot. Bonds6

About N-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide

N-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide (PubChem CID 10507822) has the molecular formula C31H43IN2O2 and a molecular weight of 602.60 g/mol. Its IUPAC name is N-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide.

Molecular Properties

Compound NameN-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
PubChem CID10507822
Molecular FormulaC31H43IN2O2
Molecular Weight602.60 g/mol
Exact Mass602.24
IUPAC NameN-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
SMILESCCC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIInChI=1S/C31H42N2O2.HI/c1-2-20-33(23-24-12-6-4-3-5-7-13-24)21-18-25(19-22-33)32-31(34)30-26-14-8-10-16-28(26)35-29-17-11-9-15-27(29)30;/h8-11,14-17,24-25,30H,2-7,12-13,18-23H2,1H3;1H
InChIKeyLBQZHOGHEGMWQM-UHFFFAOYSA-N
XLogP3.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.60
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

J-113863, trans-
CID 6918496
J-113863 cation, trans-
CID 6918497
(3R)-1-(3-phenoxypropyl)-3-[(9H-xanthen-9-ylcarbonyl)amino]-1-azoniabicyclo[2.2.2]octane bromide
CID 11678377
(R)-N,N-diethyl-4-(spiro[chroman-2,4''-piperidine]-4-yl)benzamide
CID 44254057
N-tert-butyl-9H-xanthene-9-carboxamide
CID 718106
N-(3-methoxypropyl)-9H-xanthene-9-carboxamide
CID 1928115
N-butyl-9H-xanthene-9-carboxamide
CID 1928177
N-(1-methoxypropan-2-yl)-9H-xanthene-9-carboxamide
CID 2905426
N,N-diethyl-9H-xanthene-9-carboxamide
CID 669620
N-benzyl-9H-xanthene-9-carboxamide
CID 718110
Ucb35625
CID 458342
N-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)acetamide
CID 2729533

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
The IUPAC name of N-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide (CID 10507822) is N-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide.
What is the SMILES notation for N-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
The canonical SMILES for N-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide is CCC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-].
What is the InChIKey of N-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
The InChIKey is LBQZHOGHEGMWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O2.HI/c1-2-20-33(23-24-12-6-4-3-5-7-13-24)21-18-25(19-22-33)32-31(34)30-26-14-8-10-16-28(26)35-29-17-11-9-15-27(29)30;/h8-11,14-17,24-25,30H,2-7,12-13,18-23H2,1H3;1H.
What are the key properties of N-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
N-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide has a molecular weight of 602.60 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide is sourced from PubChem (CID 10507822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).