7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one

C35H52N2O3 — CID 54250246

IUPAC7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one
SMILESCCCCCCn1c(=O)c(OCC=C(C)CCC=C(C)C)c(OCC=C(C)CCC=C(C)C)c2ccc(N)cc21
InChIInChI=1S/C35H52N2O3/c1-8-9-10-11-22-37-32-25-30(36)18-19-31(32)33(39-23-20-28(6)16-12-14-26(2)3)34(35(37)38)40-24-21-29(7)17-13-15-27(4)5/h14-15,18-21,25H,8-13,16-17,22-24,36H2,1-7H3
InChIKeyQWFZJCPGXJGTLN-UHFFFAOYSA-N
MW548.81 g/mol
LogP9.31
Rot. Bonds17

About 7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one

7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one (PubChem CID 54250246) has the molecular formula C35H52N2O3 and a molecular weight of 548.81 g/mol. Its IUPAC name is 7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one.

Molecular Properties

Compound Name7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one
PubChem CID54250246
Molecular FormulaC35H52N2O3
Molecular Weight548.81 g/mol
Exact Mass548.40
IUPAC Name7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one
SMILESCCCCCCn1c(=O)c(OCC=C(C)CCC=C(C)C)c(OCC=C(C)CCC=C(C)C)c2ccc(N)cc21
InChIInChI=1S/C35H52N2O3/c1-8-9-10-11-22-37-32-25-30(36)18-19-31(32)33(39-23-20-28(6)16-12-14-26(2)3)34(35(37)38)40-24-21-29(7)17-13-15-27(4)5/h14-15,18-21,25H,8-13,16-17,22-24,36H2,1-7H3
InChIKeyQWFZJCPGXJGTLN-UHFFFAOYSA-N
XLogP9.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70252670
7-amino-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-hydroxyquinolin-2-one
CID 23300129
[7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate
CID 23301111
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-1-octyl-3-prop-2-enoxyquinolin-2-one
CID 139718328
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one
CID 139718282
4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
CID 139718047
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300964
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one
CID 23300954
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one
CID 139718515
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one
CID 139717384
3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one
CID 139717020
7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one
CID 139718562

Frequently Asked Questions

What is the IUPAC name of 7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one?
The IUPAC name of 7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one (CID 54250246) is 7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one.
What is the SMILES notation for 7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one?
The canonical SMILES for 7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one is CCCCCCn1c(=O)c(OCC=C(C)CCC=C(C)C)c(OCC=C(C)CCC=C(C)C)c2ccc(N)cc21.
What is the InChIKey of 7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one?
The InChIKey is QWFZJCPGXJGTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O3/c1-8-9-10-11-22-37-32-25-30(36)18-19-31(32)33(39-23-20-28(6)16-12-14-26(2)3)34(35(37)38)40-24-21-29(7)17-13-15-27(4)5/h14-15,18-21,25H,8-13,16-17,22-24,36H2,1-7H3.
What are the key properties of 7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one?
7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one has a molecular weight of 548.81 g/mol, XLogP of 9.31, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one is sourced from PubChem (CID 54250246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).