6-methyl-1-N-[6-methyl-6-(N-oxidoanilino)heptyl]-1-N,6-N-dioxido-6-N-phenylheptane-1,6-diamine

C28H42N3O3-3 — CID 163432970

IUPAC6-methyl-1-N-[6-methyl-6-(N-oxidoanilino)heptyl]-1-N,6-N-dioxido-6-N-phenylheptane-1,6-diamine
SMILESCC(C)(CCCCCN([O-])CCCCCC(C)(C)N([O-])c1ccccc1)N([O-])c1ccccc1
InChIInChI=1S/C28H42N3O3/c1-27(2,30(33)25-17-9-5-10-18-25)21-13-7-15-23-29(32)24-16-8-14-22-28(3,4)31(34)26-19-11-6-12-20-26/h5-6,9-12,17-20H,7-8,13-16,21-24H2,1-4H3/q-3
InChIKeyJEJDSCITDVDLLX-UHFFFAOYSA-N
MW468.66 g/mol
LogP7.47
Rot. Bonds16

About 6-methyl-1-N-[6-methyl-6-(N-oxidoanilino)heptyl]-1-N,6-N-dioxido-6-N-phenylheptane-1,6-diamine

6-methyl-1-N-[6-methyl-6-(N-oxidoanilino)heptyl]-1-N,6-N-dioxido-6-N-phenylheptane-1,6-diamine (PubChem CID 163432970) has the molecular formula C28H42N3O3-3 and a molecular weight of 468.66 g/mol. Its IUPAC name is 6-methyl-1-N-[6-methyl-6-(N-oxidoanilino)heptyl]-1-N,6-N-dioxido-6-N-phenylheptane-1,6-diamine.

Molecular Properties

Compound Name6-methyl-1-N-[6-methyl-6-(N-oxidoanilino)heptyl]-1-N,6-N-dioxido-6-N-phenylheptane-1,6-diamine
PubChem CID163432970
Molecular FormulaC28H42N3O3-3
Molecular Weight468.66 g/mol
Exact Mass468.32
IUPAC Name6-methyl-1-N-[6-methyl-6-(N-oxidoanilino)heptyl]-1-N,6-N-dioxido-6-N-phenylheptane-1,6-diamine
SMILESCC(C)(CCCCCN([O-])CCCCCC(C)(C)N([O-])c1ccccc1)N([O-])c1ccccc1
InChIInChI=1S/C28H42N3O3/c1-27(2,30(33)25-17-9-5-10-18-25)21-13-7-15-23-29(32)24-16-8-14-22-28(3,4)31(34)26-19-11-6-12-20-26/h5-6,9-12,17-20H,7-8,13-16,21-24H2,1-4H3/q-3
InChIKeyJEJDSCITDVDLLX-UHFFFAOYSA-N
XLogP7.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-N-[6-methyl-6-(N-oxidoanilino)heptyl]-1-N,6-N-dioxido-6-N-phenylheptane-1,6-diamine?
The IUPAC name of 6-methyl-1-N-[6-methyl-6-(N-oxidoanilino)heptyl]-1-N,6-N-dioxido-6-N-phenylheptane-1,6-diamine (CID 163432970) is 6-methyl-1-N-[6-methyl-6-(N-oxidoanilino)heptyl]-1-N,6-N-dioxido-6-N-phenylheptane-1,6-diamine.
What is the SMILES notation for 6-methyl-1-N-[6-methyl-6-(N-oxidoanilino)heptyl]-1-N,6-N-dioxido-6-N-phenylheptane-1,6-diamine?
The canonical SMILES for 6-methyl-1-N-[6-methyl-6-(N-oxidoanilino)heptyl]-1-N,6-N-dioxido-6-N-phenylheptane-1,6-diamine is CC(C)(CCCCCN([O-])CCCCCC(C)(C)N([O-])c1ccccc1)N([O-])c1ccccc1.
What is the InChIKey of 6-methyl-1-N-[6-methyl-6-(N-oxidoanilino)heptyl]-1-N,6-N-dioxido-6-N-phenylheptane-1,6-diamine?
The InChIKey is JEJDSCITDVDLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N3O3/c1-27(2,30(33)25-17-9-5-10-18-25)21-13-7-15-23-29(32)24-16-8-14-22-28(3,4)31(34)26-19-11-6-12-20-26/h5-6,9-12,17-20H,7-8,13-16,21-24H2,1-4H3/q-3.
What are the key properties of 6-methyl-1-N-[6-methyl-6-(N-oxidoanilino)heptyl]-1-N,6-N-dioxido-6-N-phenylheptane-1,6-diamine?
6-methyl-1-N-[6-methyl-6-(N-oxidoanilino)heptyl]-1-N,6-N-dioxido-6-N-phenylheptane-1,6-diamine has a molecular weight of 468.66 g/mol, XLogP of 7.47, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-N-[6-methyl-6-(N-oxidoanilino)heptyl]-1-N,6-N-dioxido-6-N-phenylheptane-1,6-diamine is sourced from PubChem (CID 163432970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).