N,N-dipentyl-7-piperidin-1-ium-1-ylidenephenoxazin-3-amine chloride

C27H38ClN3O — CID 24881267

IUPACN,N-dipentyl-7-piperidin-1-ium-1-ylidenephenoxazin-3-amine chloride
SMILESCCCCCN(CCCCC)c1ccc2nc3ccc(=[N+]4CCCCC4)cc-3oc2c1.[Cl-]
InChIInChI=1S/C27H38N3O.ClH/c1-3-5-8-16-29(17-9-6-4-2)22-12-14-24-26(20-22)31-27-21-23(13-15-25(27)28-24)30-18-10-7-11-19-30;/h12-15,20-21H,3-11,16-19H2,1-2H3;1H/q+1;/p-1
InChIKeyYYNFYWFIEQHCNZ-UHFFFAOYSA-M
MW456.07 g/mol
LogP3.08
Rot. Bonds9

About N,N-dipentyl-7-piperidin-1-ium-1-ylidenephenoxazin-3-amine chloride

N,N-dipentyl-7-piperidin-1-ium-1-ylidenephenoxazin-3-amine chloride (PubChem CID 24881267) has the molecular formula C27H38ClN3O and a molecular weight of 456.07 g/mol. Its IUPAC name is N,N-dipentyl-7-piperidin-1-ium-1-ylidenephenoxazin-3-amine chloride.

Molecular Properties

Compound NameN,N-dipentyl-7-piperidin-1-ium-1-ylidenephenoxazin-3-amine chloride
PubChem CID24881267
Molecular FormulaC27H38ClN3O
Molecular Weight456.07 g/mol
Exact Mass455.27
IUPAC NameN,N-dipentyl-7-piperidin-1-ium-1-ylidenephenoxazin-3-amine chloride
SMILESCCCCCN(CCCCC)c1ccc2nc3ccc(=[N+]4CCCCC4)cc-3oc2c1.[Cl-]
InChIInChI=1S/C27H38N3O.ClH/c1-3-5-8-16-29(17-9-6-4-2)22-12-14-24-26(20-22)31-27-21-23(13-15-25(27)28-24)30-18-10-7-11-19-30;/h12-15,20-21H,3-11,16-19H2,1-2H3;1H/q+1;/p-1
InChIKeyYYNFYWFIEQHCNZ-UHFFFAOYSA-M
XLogP3.08
TPSA32.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.07
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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
7-piperidin-1-ium-1-ylidene-N,N-dipropylphenoxazin-3-amine chloride
CID 24881265

Frequently Asked Questions

What is the IUPAC name of N,N-dipentyl-7-piperidin-1-ium-1-ylidenephenoxazin-3-amine chloride?
The IUPAC name of N,N-dipentyl-7-piperidin-1-ium-1-ylidenephenoxazin-3-amine chloride (CID 24881267) is N,N-dipentyl-7-piperidin-1-ium-1-ylidenephenoxazin-3-amine chloride.
What is the SMILES notation for N,N-dipentyl-7-piperidin-1-ium-1-ylidenephenoxazin-3-amine chloride?
The canonical SMILES for N,N-dipentyl-7-piperidin-1-ium-1-ylidenephenoxazin-3-amine chloride is CCCCCN(CCCCC)c1ccc2nc3ccc(=[N+]4CCCCC4)cc-3oc2c1.[Cl-].
What is the InChIKey of N,N-dipentyl-7-piperidin-1-ium-1-ylidenephenoxazin-3-amine chloride?
The InChIKey is YYNFYWFIEQHCNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H38N3O.ClH/c1-3-5-8-16-29(17-9-6-4-2)22-12-14-24-26(20-22)31-27-21-23(13-15-25(27)28-24)30-18-10-7-11-19-30;/h12-15,20-21H,3-11,16-19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N,N-dipentyl-7-piperidin-1-ium-1-ylidenephenoxazin-3-amine chloride?
N,N-dipentyl-7-piperidin-1-ium-1-ylidenephenoxazin-3-amine chloride has a molecular weight of 456.07 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dipentyl-7-piperidin-1-ium-1-ylidenephenoxazin-3-amine chloride is sourced from PubChem (CID 24881267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).