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

C32H45IN2O2 — CID 10579692

IUPACN-[1-butyl-1-(cyclooctylmethyl)piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
SMILESCCCC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIInChI=1S/C32H44N2O2.HI/c1-2-3-21-34(24-25-13-7-5-4-6-8-14-25)22-19-26(20-23-34)33-32(35)31-27-15-9-11-17-29(27)36-30-18-12-10-16-28(30)31;/h9-12,15-18,25-26,31H,2-8,13-14,19-24H2,1H3;1H
InChIKeyMTPDGAANFBNMET-UHFFFAOYSA-N
MW616.63 g/mol
LogP4.18
Rot. Bonds7

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

N-[1-butyl-1-(cyclooctylmethyl)piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide (PubChem CID 10579692) has the molecular formula C32H45IN2O2 and a molecular weight of 616.63 g/mol. Its IUPAC name is N-[1-butyl-1-(cyclooctylmethyl)piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide.

Molecular Properties

Compound NameN-[1-butyl-1-(cyclooctylmethyl)piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
PubChem CID10579692
Molecular FormulaC32H45IN2O2
Molecular Weight616.63 g/mol
Exact Mass616.25
IUPAC NameN-[1-butyl-1-(cyclooctylmethyl)piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
SMILESCCCC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIInChI=1S/C32H44N2O2.HI/c1-2-3-21-34(24-25-13-7-5-4-6-8-14-25)22-19-26(20-23-34)33-32(35)31-27-15-9-11-17-29(27)36-30-18-12-10-16-28(30)31;/h9-12,15-18,25-26,31H,2-8,13-14,19-24H2,1H3;1H
InChIKeyMTPDGAANFBNMET-UHFFFAOYSA-N
XLogP4.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.63
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of N-[1-butyl-1-(cyclooctylmethyl)piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
The IUPAC name of N-[1-butyl-1-(cyclooctylmethyl)piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide (CID 10579692) is N-[1-butyl-1-(cyclooctylmethyl)piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide.
What is the SMILES notation for N-[1-butyl-1-(cyclooctylmethyl)piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
The canonical SMILES for N-[1-butyl-1-(cyclooctylmethyl)piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide is CCCC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-].
What is the InChIKey of N-[1-butyl-1-(cyclooctylmethyl)piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
The InChIKey is MTPDGAANFBNMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O2.HI/c1-2-3-21-34(24-25-13-7-5-4-6-8-14-25)22-19-26(20-23-34)33-32(35)31-27-15-9-11-17-29(27)36-30-18-12-10-16-28(30)31;/h9-12,15-18,25-26,31H,2-8,13-14,19-24H2,1H3;1H.
What are the key properties of N-[1-butyl-1-(cyclooctylmethyl)piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
N-[1-butyl-1-(cyclooctylmethyl)piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide has a molecular weight of 616.63 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-butyl-1-(cyclooctylmethyl)piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide is sourced from PubChem (CID 10579692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).