2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium

C44H67N7O7P+ — CID 102341222

IUPAC2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium
SMILESCCCCCCCCCCCCCCOP(=O)(NCC[N+](C)(C)O)OCCCn1cc(COc2ccc3c(=O)cc4oc5cc(N(CC)CC)ccc5nc-4c3c2)nn1
InChIInChI=1S/C44H67N7O7P/c1-6-9-10-11-12-13-14-15-16-17-18-19-28-56-59(54,45-25-27-51(4,5)53)57-29-20-26-50-33-35(47-48-50)34-55-37-22-23-38-39(31-37)44-43(32-41(38)52)58-42-30-36(49(7-2)8-3)21-24-40(42)46-44/h21-24,30-33,53H,6-20,25-29,34H2,1-5H3,(H,45,54)/q+1
InChIKeyHYYXURYNVVUAQE-UHFFFAOYSA-N
MW837.04 g/mol
LogP9.75
Rot. Bonds29

About 2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium

2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium (PubChem CID 102341222) has the molecular formula C44H67N7O7P+ and a molecular weight of 837.04 g/mol. Its IUPAC name is 2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium.

Molecular Properties

Compound Name2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium
PubChem CID102341222
Molecular FormulaC44H67N7O7P+
Molecular Weight837.04 g/mol
Exact Mass836.48
IUPAC Name2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium
SMILESCCCCCCCCCCCCCCOP(=O)(NCC[N+](C)(C)O)OCCCn1cc(COc2ccc3c(=O)cc4oc5cc(N(CC)CC)ccc5nc-4c3c2)nn1
InChIInChI=1S/C44H67N7O7P/c1-6-9-10-11-12-13-14-15-16-17-18-19-28-56-59(54,45-25-27-51(4,5)53)57-29-20-26-50-33-35(47-48-50)34-55-37-22-23-38-39(31-37)44-43(32-41(38)52)58-42-30-36(49(7-2)8-3)21-24-40(42)46-44/h21-24,30-33,53H,6-20,25-29,34H2,1-5H3,(H,45,54)/q+1
InChIKeyHYYXURYNVVUAQE-UHFFFAOYSA-N
XLogP9.75
TPSA154.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.04
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium with MolForge

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Related Compounds

9-(diethylamino)-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-(3-hydroxypropoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzo[a]phenoxazin-5-one
CID 102484506
6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid
CID 10527463
5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one
CID 155295029
12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide
CID 72702732
4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide
CID 101460651
[1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate
CID 10192049
3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane
CID 144768606
trimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium
CID 102341217
4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid
CID 102469977
N-[(E,2S,3R)-7-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-1,3-dihydroxyhept-4-en-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
CID 72702731
methyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate
CID 162537361
N,N-diethyl-7-iminonaphtho[2,3-a]phenoxazin-3-amine
CID 142048774

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium?
The IUPAC name of 2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium (CID 102341222) is 2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium.
What is the SMILES notation for 2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium?
The canonical SMILES for 2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium is CCCCCCCCCCCCCCOP(=O)(NCC[N+](C)(C)O)OCCCn1cc(COc2ccc3c(=O)cc4oc5cc(N(CC)CC)ccc5nc-4c3c2)nn1.
What is the InChIKey of 2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium?
The InChIKey is HYYXURYNVVUAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H67N7O7P/c1-6-9-10-11-12-13-14-15-16-17-18-19-28-56-59(54,45-25-27-51(4,5)53)57-29-20-26-50-33-35(47-48-50)34-55-37-22-23-38-39(31-37)44-43(32-41(38)52)58-42-30-36(49(7-2)8-3)21-24-40(42)46-44/h21-24,30-33,53H,6-20,25-29,34H2,1-5H3,(H,45,54)/q+1.
What are the key properties of 2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium?
2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium has a molecular weight of 837.04 g/mol, XLogP of 9.75, 29 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium is sourced from PubChem (CID 102341222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).