[6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium

C29H32ClN4O3+ — CID 122385776

IUPAC[6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium
SMILESC/[N+](CCNC(=O)CCl)=c1/ccc2c(-c3cccc(CN4CCOCC4)c3)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C29H31ClN4O3/c1-33(10-9-32-28(35)18-30)23-6-8-25-27(17-23)37-26-16-22(31)5-7-24(26)29(25)21-4-2-3-20(15-21)19-34-11-13-36-14-12-34/h2-8,15-17,31H,9-14,18-19H2,1H3,(H,32,35)/p+1
InChIKeyYOYMBHIJZICKMV-UHFFFAOYSA-O
MW520.05 g/mol
LogP3.38
Rot. Bonds7

About [6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium

[6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium (PubChem CID 122385776) has the molecular formula C29H32ClN4O3+ and a molecular weight of 520.05 g/mol. Its IUPAC name is [6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium.

Molecular Properties

Compound Name[6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium
PubChem CID122385776
Molecular FormulaC29H32ClN4O3+
Molecular Weight520.05 g/mol
Exact Mass519.22
IUPAC Name[6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium
SMILESC/[N+](CCNC(=O)CCl)=c1/ccc2c(-c3cccc(CN4CCOCC4)c3)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C29H31ClN4O3/c1-33(10-9-32-28(35)18-30)23-6-8-25-27(17-23)37-26-16-22(31)5-7-24(26)29(25)21-4-2-3-20(15-21)19-34-11-13-36-14-12-34/h2-8,15-17,31H,9-14,18-19H2,1H3,(H,32,35)/p+1
InChIKeyYOYMBHIJZICKMV-UHFFFAOYSA-O
XLogP3.38
TPSA83.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.05
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium with MolForge

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Related Compounds

N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine
CID 144619513
5-[3-(morpholin-4-ylmethyl)phenyl]furan-2-carboxylic acid
CID 56716837
N'-ethyl-N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine
CID 23787805
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749939
3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline
CID 15495103
3-amino-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119847390
N-[(3-aminophenyl)methyl]-3-morpholin-4-ylpropanamide
CID 110483704
2-(cyclopropylmethylamino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 119847373
2-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid
CID 39226434
3-[3-(morpholin-4-ylmethyl)phenyl]phenol
CID 39755731
5-amino-2-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 120640346
9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine
CID 23758705

Frequently Asked Questions

What is the IUPAC name of [6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium?
The IUPAC name of [6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium (CID 122385776) is [6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium.
What is the SMILES notation for [6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium?
The canonical SMILES for [6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium is C/[N+](CCNC(=O)CCl)=c1/ccc2c(-c3cccc(CN4CCOCC4)c3)c3ccc(N)cc3oc-2c1.
What is the InChIKey of [6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium?
The InChIKey is YOYMBHIJZICKMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31ClN4O3/c1-33(10-9-32-28(35)18-30)23-6-8-25-27(17-23)37-26-16-22(31)5-7-24(26)29(25)21-4-2-3-20(15-21)19-34-11-13-36-14-12-34/h2-8,15-17,31H,9-14,18-19H2,1H3,(H,32,35)/p+1.
What are the key properties of [6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium?
[6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium has a molecular weight of 520.05 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-ylidene]-[2-[(2-chloroacetyl)amino]ethyl]-methylazanium is sourced from PubChem (CID 122385776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).