2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one

C30H44N2O — CID 18757976

IUPAC2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one
SMILESCCCCCN1CCCN(c2ccc3c4c(cccc24)C(=O)C3(CCCC)CCCC)CC1
InChIInChI=1S/C30H44N2O/c1-4-7-10-19-31-20-12-21-32(23-22-31)27-16-15-26-28-24(27)13-11-14-25(28)29(33)30(26,17-8-5-2)18-9-6-3/h11,13-16H,4-10,12,17-23H2,1-3H3
InChIKeyRBGJVFIIXGXCNN-UHFFFAOYSA-N
MW448.70 g/mol
LogP7.36
Rot. Bonds11

About 2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one

2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one (PubChem CID 18757976) has the molecular formula C30H44N2O and a molecular weight of 448.70 g/mol. Its IUPAC name is 2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one.

Molecular Properties

Compound Name2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one
PubChem CID18757976
Molecular FormulaC30H44N2O
Molecular Weight448.70 g/mol
Exact Mass448.35
IUPAC Name2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one
SMILESCCCCCN1CCCN(c2ccc3c4c(cccc24)C(=O)C3(CCCC)CCCC)CC1
InChIInChI=1S/C30H44N2O/c1-4-7-10-19-31-20-12-21-32(23-22-31)27-16-15-26-28-24(27)13-11-14-25(28)29(33)30(26,17-8-5-2)18-9-6-3/h11,13-16H,4-10,12,17-23H2,1-3H3
InChIKeyRBGJVFIIXGXCNN-UHFFFAOYSA-N
XLogP7.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.70
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one?
The IUPAC name of 2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one (CID 18757976) is 2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one.
What is the SMILES notation for 2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one?
The canonical SMILES for 2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one is CCCCCN1CCCN(c2ccc3c4c(cccc24)C(=O)C3(CCCC)CCCC)CC1.
What is the InChIKey of 2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one?
The InChIKey is RBGJVFIIXGXCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O/c1-4-7-10-19-31-20-12-21-32(23-22-31)27-16-15-26-28-24(27)13-11-14-25(28)29(33)30(26,17-8-5-2)18-9-6-3/h11,13-16H,4-10,12,17-23H2,1-3H3.
What are the key properties of 2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one?
2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one has a molecular weight of 448.70 g/mol, XLogP of 7.36, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one is sourced from PubChem (CID 18757976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).