3-[4-[2-[[2-(dimethylamino)ethylamino]-tetradecoxyphosphoryl]oxyethyl]triazol-1-yl]-7-methoxychromen-2-one

C32H52N5O6P — CID 102341223

IUPAC3-[4-[2-[[2-(dimethylamino)ethylamino]-tetradecoxyphosphoryl]oxyethyl]triazol-1-yl]-7-methoxychromen-2-one
SMILESCCCCCCCCCCCCCCOP(=O)(NCCN(C)C)OCCc1cn(-c2cc3ccc(OC)cc3oc2=O)nn1
InChIInChI=1S/C32H52N5O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-41-44(39,33-20-21-36(2)3)42-23-19-28-26-37(35-34-28)30-24-27-17-18-29(40-4)25-31(27)43-32(30)38/h17-18,24-26H,5-16,19-23H2,1-4H3,(H,33,39)
InChIKeyQWBYVRSVLGEBTE-UHFFFAOYSA-N
MW633.77 g/mol
LogP6.92
Rot. Bonds24

About 3-[4-[2-[[2-(dimethylamino)ethylamino]-tetradecoxyphosphoryl]oxyethyl]triazol-1-yl]-7-methoxychromen-2-one

3-[4-[2-[[2-(dimethylamino)ethylamino]-tetradecoxyphosphoryl]oxyethyl]triazol-1-yl]-7-methoxychromen-2-one (PubChem CID 102341223) has the molecular formula C32H52N5O6P and a molecular weight of 633.77 g/mol. Its IUPAC name is 3-[4-[2-[[2-(dimethylamino)ethylamino]-tetradecoxyphosphoryl]oxyethyl]triazol-1-yl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name3-[4-[2-[[2-(dimethylamino)ethylamino]-tetradecoxyphosphoryl]oxyethyl]triazol-1-yl]-7-methoxychromen-2-one
PubChem CID102341223
Molecular FormulaC32H52N5O6P
Molecular Weight633.77 g/mol
Exact Mass633.37
IUPAC Name3-[4-[2-[[2-(dimethylamino)ethylamino]-tetradecoxyphosphoryl]oxyethyl]triazol-1-yl]-7-methoxychromen-2-one
SMILESCCCCCCCCCCCCCCOP(=O)(NCCN(C)C)OCCc1cn(-c2cc3ccc(OC)cc3oc2=O)nn1
InChIInChI=1S/C32H52N5O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-41-44(39,33-20-21-36(2)3)42-23-19-28-26-37(35-34-28)30-24-27-17-18-29(40-4)25-31(27)43-32(30)38/h17-18,24-26H,5-16,19-23H2,1-4H3,(H,33,39)
InChIKeyQWBYVRSVLGEBTE-UHFFFAOYSA-N
XLogP6.92
TPSA120.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one
CID 139202205
7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one
CID 11509057
[(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate
CID 146649358
7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one
CID 162409208
2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium
CID 102341222
3-hexoxy-4-hydroxy-7-methoxychromen-2-one
CID 54694152
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one
CID 126596678
7-methoxy-2-oxochromene-3-carbaldehyde
CID 10420437
7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one
CID 58971807
[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate
CID 127043880
3-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]propan-1-ol
CID 113374476

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[2-(dimethylamino)ethylamino]-tetradecoxyphosphoryl]oxyethyl]triazol-1-yl]-7-methoxychromen-2-one?
The IUPAC name of 3-[4-[2-[[2-(dimethylamino)ethylamino]-tetradecoxyphosphoryl]oxyethyl]triazol-1-yl]-7-methoxychromen-2-one (CID 102341223) is 3-[4-[2-[[2-(dimethylamino)ethylamino]-tetradecoxyphosphoryl]oxyethyl]triazol-1-yl]-7-methoxychromen-2-one.
What is the SMILES notation for 3-[4-[2-[[2-(dimethylamino)ethylamino]-tetradecoxyphosphoryl]oxyethyl]triazol-1-yl]-7-methoxychromen-2-one?
The canonical SMILES for 3-[4-[2-[[2-(dimethylamino)ethylamino]-tetradecoxyphosphoryl]oxyethyl]triazol-1-yl]-7-methoxychromen-2-one is CCCCCCCCCCCCCCOP(=O)(NCCN(C)C)OCCc1cn(-c2cc3ccc(OC)cc3oc2=O)nn1.
What is the InChIKey of 3-[4-[2-[[2-(dimethylamino)ethylamino]-tetradecoxyphosphoryl]oxyethyl]triazol-1-yl]-7-methoxychromen-2-one?
The InChIKey is QWBYVRSVLGEBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N5O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-41-44(39,33-20-21-36(2)3)42-23-19-28-26-37(35-34-28)30-24-27-17-18-29(40-4)25-31(27)43-32(30)38/h17-18,24-26H,5-16,19-23H2,1-4H3,(H,33,39).
What are the key properties of 3-[4-[2-[[2-(dimethylamino)ethylamino]-tetradecoxyphosphoryl]oxyethyl]triazol-1-yl]-7-methoxychromen-2-one?
3-[4-[2-[[2-(dimethylamino)ethylamino]-tetradecoxyphosphoryl]oxyethyl]triazol-1-yl]-7-methoxychromen-2-one has a molecular weight of 633.77 g/mol, XLogP of 6.92, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[2-(dimethylamino)ethylamino]-tetradecoxyphosphoryl]oxyethyl]triazol-1-yl]-7-methoxychromen-2-one is sourced from PubChem (CID 102341223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).