7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride

C23H30ClN3O — CID 24881265

IUPAC7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride
SMILESCCCN(CCC)c1ccc2nc3ccc(=[N+]4CCCCC4)cc-3oc2c1.[Cl-]
InChIInChI=1S/C23H30N3O.ClH/c1-3-12-25(13-4-2)18-8-10-20-22(16-18)27-23-17-19(9-11-21(23)24-20)26-14-6-5-7-15-26;/h8-11,16-17H,3-7,12-15H2,1-2H3;1H/q+1;/p-1
InChIKeyOKCOKIHEAQSBKZ-UHFFFAOYSA-M
MW399.97 g/mol
LogP1.52
Rot. Bonds5

About 7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride

7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride (PubChem CID 24881265) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is 7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride.

Molecular Properties

Compound Name7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride
PubChem CID24881265
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Name7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride
SMILESCCCN(CCC)c1ccc2nc3ccc(=[N+]4CCCCC4)cc-3oc2c1.[Cl-]
InChIInChI=1S/C23H30N3O.ClH/c1-3-12-25(13-4-2)18-8-10-20-22(16-18)27-23-17-19(9-11-21(23)24-20)26-14-6-5-7-15-26;/h8-11,16-17H,3-7,12-15H2,1-2H3;1H/q+1;/p-1
InChIKeyOKCOKIHEAQSBKZ-UHFFFAOYSA-M
XLogP1.52
TPSA32.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

C.I. Basic Blue 3
CID 118408
Phenoxazin-5-ium, 3-(diethylamino)-7-(dimethylamino)-2-methyl-, chloride (1:1)
CID 102162
2-Methoxy-4-(4-methylpiperazin-1-yl)aniline
CID 20136253
Modr kresylova
CID 73521
Ammonium, (7-(dimethylamino)-3H-phenoxazin-3-ylidene)dimethyl-, chloride
CID 209687
2-Methoxy-4-morpholinoaniline hydrochloride
CID 21144261
(5Z)-N,N-diethyl-5-phenylimino-benzo[a]phenoxazin-9-amine
CID 5351537
Phenoxazin-5-ium, 3,7-bis(diethylamino)-, nitrate (1:1)
CID 166432
Diethyl(3H-1-ethoxy-3-phenoxazinylidene)ammonium chloride
CID 165029
Phenoxazin-5-ium, 3,7-bis(diethylamino)-, perchlorate
CID 90611
Dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride
CID 11697346
Dichlorozinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;chloride
CID 14793735

Frequently Asked Questions

What is the IUPAC name of 7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride?
The IUPAC name of 7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride (CID 24881265) is 7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride.
What is the SMILES notation for 7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride?
The canonical SMILES for 7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride is CCCN(CCC)c1ccc2nc3ccc(=[N+]4CCCCC4)cc-3oc2c1.[Cl-].
What is the InChIKey of 7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride?
The InChIKey is OKCOKIHEAQSBKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N3O.ClH/c1-3-12-25(13-4-2)18-8-10-20-22(16-18)27-23-17-19(9-11-21(23)24-20)26-14-6-5-7-15-26;/h8-11,16-17H,3-7,12-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride?
7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride has a molecular weight of 399.97 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride is sourced from PubChem (CID 24881265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).