[(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane

C32H47N3O4 — CID 143707925

IUPAC[(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane
SMILESCCCCCCCCCCCCC.CCCn1c2ccc(/C(C)=N/OC(C)=O)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H19N3O4.C13H28/c1-4-9-21-18-7-5-14(12(2)20-26-13(3)23)10-16(18)17-11-15(22(24)25)6-8-19(17)21;1-3-5-7-9-11-13-12-10-8-6-4-2/h5-8,10-11H,4,9H2,1-3H3;3-13H2,1-2H3/b20-12+;
InChIKeyUQZOERSZCYRDGO-BGDWDFROSA-N
MW537.75 g/mol
LogP9.72
Rot. Bonds15

About [(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane

[(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane (PubChem CID 143707925) has the molecular formula C32H47N3O4 and a molecular weight of 537.75 g/mol. Its IUPAC name is [(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane.

Molecular Properties

Compound Name[(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane
PubChem CID143707925
Molecular FormulaC32H47N3O4
Molecular Weight537.75 g/mol
Exact Mass537.36
IUPAC Name[(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane
SMILESCCCCCCCCCCCCC.CCCn1c2ccc(/C(C)=N/OC(C)=O)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H19N3O4.C13H28/c1-4-9-21-18-7-5-14(12(2)20-26-13(3)23)10-16(18)17-11-15(22(24)25)6-8-19(17)21;1-3-5-7-9-11-13-12-10-8-6-4-2/h5-8,10-11H,4,9H2,1-3H3;3-13H2,1-2H3/b20-12+;
InChIKeyUQZOERSZCYRDGO-BGDWDFROSA-N
XLogP9.72
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate
CID 76678136
[1-(6-nitro-9-pentylcarbazol-3-yl)ethylideneamino] acetate
CID 76678117
[1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate
CID 76678133
[1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate
CID 76678128
1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate
CID 76678132
ethane;methoxymethane;1-methoxypropan-2-yl 2-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-nitrocarbazol-9-yl]acetate
CID 143707923
[[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate
CID 76678151
3-iodo-6-nitro-9-tetradecylcarbazole
CID 71348476
[(E)-1-[9-hexyl-6-(1-thiophen-2-ylethenyl)carbazol-3-yl]ethylideneamino] acetate
CID 172920003
[[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate
CID 76678131
[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate
CID 118902012
[(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate
CID 162463758

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane?
The IUPAC name of [(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane (CID 143707925) is [(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane.
What is the SMILES notation for [(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane?
The canonical SMILES for [(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane is CCCCCCCCCCCCC.CCCn1c2ccc(/C(C)=N/OC(C)=O)cc2c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of [(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane?
The InChIKey is UQZOERSZCYRDGO-BGDWDFROSA-N. The full InChI is InChI=1S/C19H19N3O4.C13H28/c1-4-9-21-18-7-5-14(12(2)20-26-13(3)23)10-16(18)17-11-15(22(24)25)6-8-19(17)21;1-3-5-7-9-11-13-12-10-8-6-4-2/h5-8,10-11H,4,9H2,1-3H3;3-13H2,1-2H3/b20-12+;.
What are the key properties of [(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane?
[(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane has a molecular weight of 537.75 g/mol, XLogP of 9.72, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane is sourced from PubChem (CID 143707925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).