N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide

C31H43IN2O2 — CID 23282969

IUPACN-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide
SMILESCc1ccc2c(c1)Oc1cc(C)ccc1C2C(=O)NC1CC[N+](C)(CC2CCCCCCC2)CC1.[I-]
InChIInChI=1S/C31H42N2O2.HI/c1-22-11-13-26-28(19-22)35-29-20-23(2)12-14-27(29)30(26)31(34)32-25-15-17-33(3,18-16-25)21-24-9-7-5-4-6-8-10-24;/h11-14,19-20,24-25,30H,4-10,15-18,21H2,1-3H3;1H
InChIKeyDDKHLXIIQHPNQP-UHFFFAOYSA-N
MW602.60 g/mol
LogP3.63
Rot. Bonds4

About N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide

N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide (PubChem CID 23282969) has the molecular formula C31H43IN2O2 and a molecular weight of 602.60 g/mol. Its IUPAC name is N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide.

Molecular Properties

Compound NameN-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide
PubChem CID23282969
Molecular FormulaC31H43IN2O2
Molecular Weight602.60 g/mol
Exact Mass602.24
IUPAC NameN-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide
SMILESCc1ccc2c(c1)Oc1cc(C)ccc1C2C(=O)NC1CC[N+](C)(CC2CCCCCCC2)CC1.[I-]
InChIInChI=1S/C31H42N2O2.HI/c1-22-11-13-26-28(19-22)35-29-20-23(2)12-14-27(29)30(26)31(34)32-25-15-17-33(3,18-16-25)21-24-9-7-5-4-6-8-10-24;/h11-14,19-20,24-25,30H,4-10,15-18,21H2,1-3H3;1H
InChIKeyDDKHLXIIQHPNQP-UHFFFAOYSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.60
LogP ≤ 53.63
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-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide?
The IUPAC name of N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide (CID 23282969) is N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide.
What is the SMILES notation for N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide?
The canonical SMILES for N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide is Cc1ccc2c(c1)Oc1cc(C)ccc1C2C(=O)NC1CC[N+](C)(CC2CCCCCCC2)CC1.[I-].
What is the InChIKey of N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide?
The InChIKey is DDKHLXIIQHPNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O2.HI/c1-22-11-13-26-28(19-22)35-29-20-23(2)12-14-27(29)30(26)31(34)32-25-15-17-33(3,18-16-25)21-24-9-7-5-4-6-8-10-24;/h11-14,19-20,24-25,30H,4-10,15-18,21H2,1-3H3;1H.
What are the key properties of N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide?
N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide has a molecular weight of 602.60 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide is sourced from PubChem (CID 23282969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).