(4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride

C31H29ClN2O2 — CID 44660412

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.[Cl-]
InChIInChI=1S/C31H28N2O2.ClH/c34-31(29-25-15-7-9-17-27(25)35-28-18-10-8-16-26(28)29)33-21-19-32(20-22-33)30(23-11-3-1-4-12-23)24-13-5-2-6-14-24;/h1-18,29-30H,19-22H2;1H
InChIKeyCPRXTJZLXULPAT-UHFFFAOYSA-N
MW497.04 g/mol
LogP1.44
Rot. Bonds4

About (4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride

(4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride (PubChem CID 44660412) has the molecular formula C31H29ClN2O2 and a molecular weight of 497.04 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride
PubChem CID44660412
Molecular FormulaC31H29ClN2O2
Molecular Weight497.04 g/mol
Exact Mass496.19
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.[Cl-]
InChIInChI=1S/C31H28N2O2.ClH/c34-31(29-25-15-7-9-17-27(25)35-28-18-10-8-16-26(28)29)33-21-19-32(20-22-33)30(23-11-3-1-4-12-23)24-13-5-2-6-14-24;/h1-18,29-30H,19-22H2;1H
InChIKeyCPRXTJZLXULPAT-UHFFFAOYSA-N
XLogP1.44
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 7762308
(4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 6962398
(4-methylsulfonylpiperidin-1-yl)-(9H-xanthen-9-yl)methanone
CID 71805694
(4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone
CID 17164721
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone
CID 1246532
(4-methylpiperidin-1-yl)-[1-(9H-xanthene-9-carbonyl)piperidin-4-yl]methanone
CID 55950323
[3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone
CID 121105783
methyl 1-(9H-xanthene-9-carbonyl)piperidine-4-carboxylate
CID 1147765
[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 46600637
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
CID 6988523
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride
CID 44655404
1-[(3R)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone
CID 9041261

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride (CID 44660412) is (4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride is O=C(C1c2ccccc2Oc2ccccc21)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.[Cl-].
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride?
The InChIKey is CPRXTJZLXULPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2.ClH/c34-31(29-25-15-7-9-17-27(25)35-28-18-10-8-16-26(28)29)33-21-19-32(20-22-33)30(23-11-3-1-4-12-23)24-13-5-2-6-14-24;/h1-18,29-30H,19-22H2;1H.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride?
(4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride has a molecular weight of 497.04 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride is sourced from PubChem (CID 44660412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).