9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile

C28H26N5O2+ — CID 102227481

IUPAC9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile
SMILESCCN(CC)c1ccc2nc3c4ccc(C#N)cc4/c(=N/c4ccc[n+](CCO)c4)cc-3oc2c1
InChIInChI=1S/C28H26N5O2/c1-3-33(4-2)21-8-10-24-26(15-21)35-27-16-25(30-20-6-5-11-32(18-20)12-13-34)23-14-19(17-29)7-9-22(23)28(27)31-24/h5-11,14-16,18,34H,3-4,12-13H2,1-2H3/q+1/b30-25+
InChIKeyVTJOIZKRCQIDCH-QCWLDUFUSA-N
MW464.55 g/mol
LogP4.32
Rot. Bonds6

About 9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile

9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile (PubChem CID 102227481) has the molecular formula C28H26N5O2+ and a molecular weight of 464.55 g/mol. Its IUPAC name is 9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile.

Molecular Properties

Compound Name9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile
PubChem CID102227481
Molecular FormulaC28H26N5O2+
Molecular Weight464.55 g/mol
Exact Mass464.21
IUPAC Name9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile
SMILESCCN(CC)c1ccc2nc3c4ccc(C#N)cc4/c(=N/c4ccc[n+](CCO)c4)cc-3oc2c1
InChIInChI=1S/C28H26N5O2/c1-3-33(4-2)21-8-10-24-26(15-21)35-27-16-25(30-20-6-5-11-32(18-20)12-13-34)23-14-19(17-29)7-9-22(23)28(27)31-24/h5-11,14-16,18,34H,3-4,12-13H2,1-2H3/q+1/b30-25+
InChIKeyVTJOIZKRCQIDCH-QCWLDUFUSA-N
XLogP4.32
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 88985324
CID 88985324
4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile
CID 153356351
N,N-diethyl-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine
CID 70914310
(5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine
CID 54580679
N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine
CID 66870971
5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine
CID 56661665
3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane
CID 144768606
4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid
CID 102469977
N,N-dibutyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride
CID 90664836
2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one
CID 153356345
N,N-diethyl-7-phenyliminophenoxazin-3-amine
CID 22950317
4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide
CID 101460651

Frequently Asked Questions

What is the IUPAC name of 9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile?
The IUPAC name of 9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile (CID 102227481) is 9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile.
What is the SMILES notation for 9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile?
The canonical SMILES for 9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile is CCN(CC)c1ccc2nc3c4ccc(C#N)cc4/c(=N/c4ccc[n+](CCO)c4)cc-3oc2c1.
What is the InChIKey of 9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile?
The InChIKey is VTJOIZKRCQIDCH-QCWLDUFUSA-N. The full InChI is InChI=1S/C28H26N5O2/c1-3-33(4-2)21-8-10-24-26(15-21)35-27-16-25(30-20-6-5-11-32(18-20)12-13-34)23-14-19(17-29)7-9-22(23)28(27)31-24/h5-11,14-16,18,34H,3-4,12-13H2,1-2H3/q+1/b30-25+.
What are the key properties of 9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile?
9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile has a molecular weight of 464.55 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile is sourced from PubChem (CID 102227481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).