6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione

C18H21N3O4 — CID 86205895

IUPAC6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
SMILESCOc1cc(C(CCC(C)C)N=[N+]=[N-])c(OC)c2c1C(=O)C=CC2=O
InChIInChI=1S/C18H21N3O4/c1-10(2)5-6-12(20-21-19)11-9-15(24-3)16-13(22)7-8-14(23)17(16)18(11)25-4/h7-10,12H,5-6H2,1-4H3
InChIKeyTUAKEDINSDUZAJ-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.43
Rot. Bonds7

About 6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione

6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione (PubChem CID 86205895) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
PubChem CID86205895
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
SMILESCOc1cc(C(CCC(C)C)N=[N+]=[N-])c(OC)c2c1C(=O)C=CC2=O
InChIInChI=1S/C18H21N3O4/c1-10(2)5-6-12(20-21-19)11-9-15(24-3)16-13(22)7-8-14(23)17(16)18(11)25-4/h7-10,12H,5-6H2,1-4H3
InChIKeyTUAKEDINSDUZAJ-UHFFFAOYSA-N
XLogP4.43
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 14083913
[[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate
CID 142629327
2-(1-azidopentyl)-1,4,5,8-tetramethoxynaphthalene
CID 142629366
6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 175322275
1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate
CID 11004512
6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 152550705
6-[(E)-C-heptyl-N-hydroxycarbonimidoyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 10594625
6-(C-hexyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 86206538
6-decanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10809297
5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione
CID 177424672
6-[(E)-C-decyl-N-propoxycarbonimidoyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 10551239
[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate
CID 142629355

Frequently Asked Questions

What is the IUPAC name of 6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione (CID 86205895) is 6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione is COc1cc(C(CCC(C)C)N=[N+]=[N-])c(OC)c2c1C(=O)C=CC2=O.
What is the InChIKey of 6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione?
The InChIKey is TUAKEDINSDUZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-10(2)5-6-12(20-21-19)11-9-15(24-3)16-13(22)7-8-14(23)17(16)18(11)25-4/h7-10,12H,5-6H2,1-4H3.
What are the key properties of 6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione?
6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione has a molecular weight of 343.38 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 86205895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).