4-methyl-4-[2-[(3E)-3-(naphthalen-1-ylmethylidene)inden-1-yl]ethyl]morpholin-4-ium iodide

C27H28INO — CID 130339702

IUPAC4-methyl-4-[2-[(3E)-3-(naphthalen-1-ylmethylidene)inden-1-yl]ethyl]morpholin-4-ium iodide
SMILESC[N+]1(CCC2=C/C(=C\c3cccc4ccccc34)c3ccccc32)CCOCC1.[I-]
InChIInChI=1S/C27H28NO.HI/c1-28(15-17-29-18-16-28)14-13-23-20-24(27-12-5-4-11-26(23)27)19-22-9-6-8-21-7-2-3-10-25(21)22;/h2-12,19-20H,13-18H2,1H3;1H/q+1;/p-1/b24-19+;
InChIKeyKFSGOYVHSSODRE-UUWMJBOLSA-M
MW509.43 g/mol
LogP2.65
Rot. Bonds4

About 4-methyl-4-[2-[(3E)-3-(naphthalen-1-ylmethylidene)inden-1-yl]ethyl]morpholin-4-ium iodide

4-methyl-4-[2-[(3E)-3-(naphthalen-1-ylmethylidene)inden-1-yl]ethyl]morpholin-4-ium iodide (PubChem CID 130339702) has the molecular formula C27H28INO and a molecular weight of 509.43 g/mol. Its IUPAC name is 4-methyl-4-[2-[(3E)-3-(naphthalen-1-ylmethylidene)inden-1-yl]ethyl]morpholin-4-ium iodide.

Molecular Properties

Compound Name4-methyl-4-[2-[(3E)-3-(naphthalen-1-ylmethylidene)inden-1-yl]ethyl]morpholin-4-ium iodide
PubChem CID130339702
Molecular FormulaC27H28INO
Molecular Weight509.43 g/mol
Exact Mass509.12
IUPAC Name4-methyl-4-[2-[(3E)-3-(naphthalen-1-ylmethylidene)inden-1-yl]ethyl]morpholin-4-ium iodide
SMILESC[N+]1(CCC2=C/C(=C\c3cccc4ccccc34)c3ccccc32)CCOCC1.[I-]
InChIInChI=1S/C27H28NO.HI/c1-28(15-17-29-18-16-28)14-13-23-20-24(27-12-5-4-11-26(23)27)19-22-9-6-8-21-7-2-3-10-25(21)22;/h2-12,19-20H,13-18H2,1H3;1H/q+1;/p-1/b24-19+;
InChIKeyKFSGOYVHSSODRE-UUWMJBOLSA-M
XLogP2.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(3E)-3-[(4-ethylnaphthalen-1-yl)methylidene]inden-1-yl]ethyl]morpholine
CID 72950702
PrNMI
CID 72950872
4-(2-Naphthylmethyl)morpholine
CID 783185
4-(2-{3-[1-Naphthalen-1-yl-meth-(E)-ylidene]-3H-inden-1-yl}-ethyl)-morpholine
CID 9976253
4-(2-{3-[1-Naphthalen-1-yl-meth-(Z)-ylidene]-3H-inden-1-yl}-ethyl)-morpholine
CID 10546947
4-(2-{2-Methyl-3-[1-naphthalen-1-yl-meth-(Z)-ylidene]-3H-inden-1-yl}-ethyl)-morpholine
CID 10619854
4-(2-{2-Methyl-3-[1-naphthalen-1-yl-meth-(E)-ylidene]-3H-inden-1-yl}-ethyl)-morpholine
CID 10667559
4-(2-{3-[1-Phenyl-meth-(E)-ylidene]-3H-inden-1-yl}-ethyl)-morpholine
CID 44350470
4-[2-[(3E)-3-(naphthalen-2-ylmethylidene)inden-1-yl]ethyl]morpholine
CID 72948233
4-[2-[(3E)-3-(1,2-dihydroacenaphthylen-5-ylmethylidene)inden-1-yl]ethyl]morpholine
CID 72950873
4-[2-[(3E)-3-(phenanthren-4-ylmethylidene)inden-1-yl]ethyl]morpholine
CID 72950874
4-[2-[(3E)-3-[(2-phenylphenyl)methylidene]inden-1-yl]ethyl]morpholine
CID 72950876

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[2-[(3E)-3-(naphthalen-1-ylmethylidene)inden-1-yl]ethyl]morpholin-4-ium iodide?
The IUPAC name of 4-methyl-4-[2-[(3E)-3-(naphthalen-1-ylmethylidene)inden-1-yl]ethyl]morpholin-4-ium iodide (CID 130339702) is 4-methyl-4-[2-[(3E)-3-(naphthalen-1-ylmethylidene)inden-1-yl]ethyl]morpholin-4-ium iodide.
What is the SMILES notation for 4-methyl-4-[2-[(3E)-3-(naphthalen-1-ylmethylidene)inden-1-yl]ethyl]morpholin-4-ium iodide?
The canonical SMILES for 4-methyl-4-[2-[(3E)-3-(naphthalen-1-ylmethylidene)inden-1-yl]ethyl]morpholin-4-ium iodide is C[N+]1(CCC2=C/C(=C\c3cccc4ccccc34)c3ccccc32)CCOCC1.[I-].
What is the InChIKey of 4-methyl-4-[2-[(3E)-3-(naphthalen-1-ylmethylidene)inden-1-yl]ethyl]morpholin-4-ium iodide?
The InChIKey is KFSGOYVHSSODRE-UUWMJBOLSA-M. The full InChI is InChI=1S/C27H28NO.HI/c1-28(15-17-29-18-16-28)14-13-23-20-24(27-12-5-4-11-26(23)27)19-22-9-6-8-21-7-2-3-10-25(21)22;/h2-12,19-20H,13-18H2,1H3;1H/q+1;/p-1/b24-19+;.
What are the key properties of 4-methyl-4-[2-[(3E)-3-(naphthalen-1-ylmethylidene)inden-1-yl]ethyl]morpholin-4-ium iodide?
4-methyl-4-[2-[(3E)-3-(naphthalen-1-ylmethylidene)inden-1-yl]ethyl]morpholin-4-ium iodide has a molecular weight of 509.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-[(3E)-3-(naphthalen-1-ylmethylidene)inden-1-yl]ethyl]morpholin-4-ium iodide is sourced from PubChem (CID 130339702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).