7-[4,4-dimethyl-6-[methyl(3-methylbutyl)amino]hexyl]imino-N,N-diethylnaphtho[2,3-a]phenoxazin-3-amine

C38H50N4O — CID 54030938

IUPAC7-[4,4-dimethyl-6-[methyl(3-methylbutyl)amino]hexyl]imino-N,N-diethylnaphtho[2,3-a]phenoxazin-3-amine
SMILESCCN(CC)c1ccc2nc3c4cc5ccccc5cc4/c(=N/CCCC(C)(C)CCN(C)CCC(C)C)cc-3oc2c1
InChIInChI=1S/C38H50N4O/c1-8-42(9-2)30-15-16-33-35(25-30)43-36-26-34(31-23-28-13-10-11-14-29(28)24-32(31)37(36)40-33)39-20-12-18-38(5,6)19-22-41(7)21-17-27(3)4/h10-11,13-16,23-27H,8-9,12,17-22H2,1-7H3/b39-34+
InChIKeyLFNWBKQJBLYSKT-JQJRJOTLSA-N
MW578.85 g/mol
LogP9.16
Rot. Bonds13

About 7-[4,4-dimethyl-6-[methyl(3-methylbutyl)amino]hexyl]imino-N,N-diethylnaphtho[2,3-a]phenoxazin-3-amine

7-[4,4-dimethyl-6-[methyl(3-methylbutyl)amino]hexyl]imino-N,N-diethylnaphtho[2,3-a]phenoxazin-3-amine (PubChem CID 54030938) has the molecular formula C38H50N4O and a molecular weight of 578.85 g/mol. Its IUPAC name is 7-[4,4-dimethyl-6-[methyl(3-methylbutyl)amino]hexyl]imino-N,N-diethylnaphtho[2,3-a]phenoxazin-3-amine.

Molecular Properties

Compound Name7-[4,4-dimethyl-6-[methyl(3-methylbutyl)amino]hexyl]imino-N,N-diethylnaphtho[2,3-a]phenoxazin-3-amine
PubChem CID54030938
Molecular FormulaC38H50N4O
Molecular Weight578.85 g/mol
Exact Mass578.40
IUPAC Name7-[4,4-dimethyl-6-[methyl(3-methylbutyl)amino]hexyl]imino-N,N-diethylnaphtho[2,3-a]phenoxazin-3-amine
SMILESCCN(CC)c1ccc2nc3c4cc5ccccc5cc4/c(=N/CCCC(C)(C)CCN(C)CCC(C)C)cc-3oc2c1
InChIInChI=1S/C38H50N4O/c1-8-42(9-2)30-15-16-33-35(25-30)43-36-26-34(31-23-28-13-10-11-14-29(28)24-32(31)37(36)40-33)39-20-12-18-38(5,6)19-22-41(7)21-17-27(3)4/h10-11,13-16,23-27H,8-9,12,17-22H2,1-7H3/b39-34+
InChIKeyLFNWBKQJBLYSKT-JQJRJOTLSA-N
XLogP9.16
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.85
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4,4-dimethyl-6-[methyl(3-methylbutyl)amino]hexyl]imino-N,N-diethylnaphtho[2,3-a]phenoxazin-3-amine?
The IUPAC name of 7-[4,4-dimethyl-6-[methyl(3-methylbutyl)amino]hexyl]imino-N,N-diethylnaphtho[2,3-a]phenoxazin-3-amine (CID 54030938) is 7-[4,4-dimethyl-6-[methyl(3-methylbutyl)amino]hexyl]imino-N,N-diethylnaphtho[2,3-a]phenoxazin-3-amine.
What is the SMILES notation for 7-[4,4-dimethyl-6-[methyl(3-methylbutyl)amino]hexyl]imino-N,N-diethylnaphtho[2,3-a]phenoxazin-3-amine?
The canonical SMILES for 7-[4,4-dimethyl-6-[methyl(3-methylbutyl)amino]hexyl]imino-N,N-diethylnaphtho[2,3-a]phenoxazin-3-amine is CCN(CC)c1ccc2nc3c4cc5ccccc5cc4/c(=N/CCCC(C)(C)CCN(C)CCC(C)C)cc-3oc2c1.
What is the InChIKey of 7-[4,4-dimethyl-6-[methyl(3-methylbutyl)amino]hexyl]imino-N,N-diethylnaphtho[2,3-a]phenoxazin-3-amine?
The InChIKey is LFNWBKQJBLYSKT-JQJRJOTLSA-N. The full InChI is InChI=1S/C38H50N4O/c1-8-42(9-2)30-15-16-33-35(25-30)43-36-26-34(31-23-28-13-10-11-14-29(28)24-32(31)37(36)40-33)39-20-12-18-38(5,6)19-22-41(7)21-17-27(3)4/h10-11,13-16,23-27H,8-9,12,17-22H2,1-7H3/b39-34+.
What are the key properties of 7-[4,4-dimethyl-6-[methyl(3-methylbutyl)amino]hexyl]imino-N,N-diethylnaphtho[2,3-a]phenoxazin-3-amine?
7-[4,4-dimethyl-6-[methyl(3-methylbutyl)amino]hexyl]imino-N,N-diethylnaphtho[2,3-a]phenoxazin-3-amine has a molecular weight of 578.85 g/mol, XLogP of 9.16, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4,4-dimethyl-6-[methyl(3-methylbutyl)amino]hexyl]imino-N,N-diethylnaphtho[2,3-a]phenoxazin-3-amine is sourced from PubChem (CID 54030938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).