(6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone

C29H35N3O3 — CID 19969050

IUPAC(6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone
SMILESCCCCCCCCCCCCOc1ccc2cc(C(=O)n3n[n+]([O-])c4ccccc43)ccc2c1
InChIInChI=1S/C29H35N3O3/c1-2-3-4-5-6-7-8-9-10-13-20-35-26-19-18-23-21-25(17-16-24(23)22-26)29(33)31-27-14-11-12-15-28(27)32(34)30-31/h11-12,14-19,21-22H,2-10,13,20H2,1H3
InChIKeyQHEZJRDZAAUSNZ-UHFFFAOYSA-N
MW473.62 g/mol
LogP6.81
Rot. Bonds13

About (6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone

(6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone (PubChem CID 19969050) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone.

Molecular Properties

Compound Name(6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone
PubChem CID19969050
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name(6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone
SMILESCCCCCCCCCCCCOc1ccc2cc(C(=O)n3n[n+]([O-])c4ccccc43)ccc2c1
InChIInChI=1S/C29H35N3O3/c1-2-3-4-5-6-7-8-9-10-13-20-35-26-19-18-23-21-25(17-16-24(23)22-26)29(33)31-27-14-11-12-15-28(27)32(34)30-31/h11-12,14-19,21-22H,2-10,13,20H2,1H3
InChIKeyQHEZJRDZAAUSNZ-UHFFFAOYSA-N
XLogP6.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
CID 21182411
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
(4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate
CID 90137749
benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone
CID 57003578
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone
CID 56996781
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid
CID 20632209
3-tetradecoxybenzoate
CID 168826216
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
3-dodecoxynaphthalene-2,7-dicarboxamide
CID 86025040

Frequently Asked Questions

What is the IUPAC name of (6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
The IUPAC name of (6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone (CID 19969050) is (6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone.
What is the SMILES notation for (6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
The canonical SMILES for (6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone is CCCCCCCCCCCCOc1ccc2cc(C(=O)n3n[n+]([O-])c4ccccc43)ccc2c1.
What is the InChIKey of (6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
The InChIKey is QHEZJRDZAAUSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-2-3-4-5-6-7-8-9-10-13-20-35-26-19-18-23-21-25(17-16-24(23)22-26)29(33)31-27-14-11-12-15-28(27)32(34)30-31/h11-12,14-19,21-22H,2-10,13,20H2,1H3.
What are the key properties of (6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
(6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone has a molecular weight of 473.62 g/mol, XLogP of 6.81, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone is sourced from PubChem (CID 19969050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).