4-pyren-1-yl-N-tetradecylbutanamide

C34H45NO — CID 100986528

IUPAC4-pyren-1-yl-N-tetradecylbutanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C34H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-32(36)19-15-16-27-20-21-30-23-22-28-17-14-18-29-24-25-31(27)34(30)33(28)29/h14,17-18,20-25H,2-13,15-16,19,26H2,1H3,(H,35,36)
InChIKeyNBAUEDDMKFRXNW-UHFFFAOYSA-N
MW483.74 g/mol
LogP9.72
Rot. Bonds17

About 4-pyren-1-yl-N-tetradecylbutanamide

4-pyren-1-yl-N-tetradecylbutanamide (PubChem CID 100986528) has the molecular formula C34H45NO and a molecular weight of 483.74 g/mol. Its IUPAC name is 4-pyren-1-yl-N-tetradecylbutanamide.

Molecular Properties

Compound Name4-pyren-1-yl-N-tetradecylbutanamide
PubChem CID100986528
Molecular FormulaC34H45NO
Molecular Weight483.74 g/mol
Exact Mass483.35
IUPAC Name4-pyren-1-yl-N-tetradecylbutanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C34H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-32(36)19-15-16-27-20-21-30-23-22-28-17-14-18-29-24-25-31(27)34(30)33(28)29/h14,17-18,20-25H,2-13,15-16,19,26H2,1H3,(H,35,36)
InChIKeyNBAUEDDMKFRXNW-UHFFFAOYSA-N
XLogP9.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide
CID 90292871
1-hexadecylpyrene
CID 12966317
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
N-prop-2-ynyl-5-pyren-1-ylpentanamide
CID 102019675
N-propyl-2-pyren-1-ylacetamide
CID 139212800
6-[(2-pyren-1-ylacetyl)amino]hexanoic acid
CID 102366960
N-hexylpyrene-1-carboxamide
CID 15111775
N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide
CID 71346710
1-octadecyl-3-pyren-1-ylurea
CID 23346897
1,6-dioctadecylpyrene
CID 59510038

Frequently Asked Questions

What is the IUPAC name of 4-pyren-1-yl-N-tetradecylbutanamide?
The IUPAC name of 4-pyren-1-yl-N-tetradecylbutanamide (CID 100986528) is 4-pyren-1-yl-N-tetradecylbutanamide.
What is the SMILES notation for 4-pyren-1-yl-N-tetradecylbutanamide?
The canonical SMILES for 4-pyren-1-yl-N-tetradecylbutanamide is CCCCCCCCCCCCCCNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 4-pyren-1-yl-N-tetradecylbutanamide?
The InChIKey is NBAUEDDMKFRXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-32(36)19-15-16-27-20-21-30-23-22-28-17-14-18-29-24-25-31(27)34(30)33(28)29/h14,17-18,20-25H,2-13,15-16,19,26H2,1H3,(H,35,36).
What are the key properties of 4-pyren-1-yl-N-tetradecylbutanamide?
4-pyren-1-yl-N-tetradecylbutanamide has a molecular weight of 483.74 g/mol, XLogP of 9.72, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyren-1-yl-N-tetradecylbutanamide is sourced from PubChem (CID 100986528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).