[1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium

C33H68N3O2+ — CID 59935078

IUPAC[1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium
SMILESCCCCCCCCCCCCCCNC(=O)CCC([NH3+])C(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C33H67N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-32(37)28-27-31(34)33(38)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,35,37)(H,36,38)/p+1
InChIKeyGHTCCKDRHIFWSK-UHFFFAOYSA-O
MW538.93 g/mol
LogP8.01
Rot. Bonds30

About [1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium

[1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium (PubChem CID 59935078) has the molecular formula C33H68N3O2+ and a molecular weight of 538.93 g/mol. Its IUPAC name is [1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium.

Molecular Properties

Compound Name[1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium
PubChem CID59935078
Molecular FormulaC33H68N3O2+
Molecular Weight538.93 g/mol
Exact Mass538.53
IUPAC Name[1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium
SMILESCCCCCCCCCCCCCCNC(=O)CCC([NH3+])C(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C33H67N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-32(37)28-27-31(34)33(38)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,35,37)(H,36,38)/p+1
InChIKeyGHTCCKDRHIFWSK-UHFFFAOYSA-O
XLogP8.01
TPSA85.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.93
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-decyl-4-methylpentanamide;N-dodecyl-4-methylpentanamide;N-icosyl-4-methylpentanamide;4-methyl-N-nonylpentanamide;4-methyl-N-octadecylpentanamide;4-methyl-N-pentadecylpentanamide;4-methyl-N-tetradecylpentanamide;4-methyl-N-tridecylpentanamide;4-methyl-N-undecylpentanamide
CID 159335850
4-methyl-N-tridecylhexanamide
CID 89162842
N-hexyl-6-methylheptanamide
CID 141197249
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecylpentanamide
CID 87172595
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-tetradecyloctanamide
CID 151737522

Frequently Asked Questions

What is the IUPAC name of [1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium?
The IUPAC name of [1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium (CID 59935078) is [1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium.
What is the SMILES notation for [1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium?
The canonical SMILES for [1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium is CCCCCCCCCCCCCCNC(=O)CCC([NH3+])C(=O)NCCCCCCCCCCCCCC.
What is the InChIKey of [1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium?
The InChIKey is GHTCCKDRHIFWSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H67N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-32(37)28-27-31(34)33(38)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,35,37)(H,36,38)/p+1.
What are the key properties of [1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium?
[1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium has a molecular weight of 538.93 g/mol, XLogP of 8.01, 30 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium is sourced from PubChem (CID 59935078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).