carbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium

C28H60N2O — CID 159018919

IUPACcarbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium
SMILESCCCCCCCCCCCCNC(=O)CC[N+](CCCC)(CCCC)CCCC.[CH3-]
InChIInChI=1S/C27H56N2O.CH3/c1-5-9-13-14-15-16-17-18-19-20-22-28-27(30)21-26-29(23-10-6-2,24-11-7-3)25-12-8-4;/h5-26H2,1-4H3;1H3/q;-1/p+1
InChIKeyJTLCRYJLRBWYDJ-UHFFFAOYSA-O
MW440.80 g/mol
LogP8.08
Rot. Bonds23

About carbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium

carbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium (PubChem CID 159018919) has the molecular formula C28H60N2O and a molecular weight of 440.80 g/mol. Its IUPAC name is carbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium.

Molecular Properties

Compound Namecarbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium
PubChem CID159018919
Molecular FormulaC28H60N2O
Molecular Weight440.80 g/mol
Exact Mass440.47
IUPAC Namecarbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium
SMILESCCCCCCCCCCCCNC(=O)CC[N+](CCCC)(CCCC)CCCC.[CH3-]
InChIInChI=1S/C27H56N2O.CH3/c1-5-9-13-14-15-16-17-18-19-20-22-28-27(30)21-26-29(23-10-6-2,24-11-7-3)25-12-8-4;/h5-26H2,1-4H3;1H3/q;-1/p+1
InChIKeyJTLCRYJLRBWYDJ-UHFFFAOYSA-O
XLogP8.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-tetradecylpentanamide
CID 87172595
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-nonyltridecanamide
CID 154228217

Frequently Asked Questions

What is the IUPAC name of carbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium?
The IUPAC name of carbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium (CID 159018919) is carbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium.
What is the SMILES notation for carbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium?
The canonical SMILES for carbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium is CCCCCCCCCCCCNC(=O)CC[N+](CCCC)(CCCC)CCCC.[CH3-].
What is the InChIKey of carbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium?
The InChIKey is JTLCRYJLRBWYDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H56N2O.CH3/c1-5-9-13-14-15-16-17-18-19-20-22-28-27(30)21-26-29(23-10-6-2,24-11-7-3)25-12-8-4;/h5-26H2,1-4H3;1H3/q;-1/p+1.
What are the key properties of carbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium?
carbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium has a molecular weight of 440.80 g/mol, XLogP of 8.08, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;tributyl-[3-(dodecylamino)-3-oxopropyl]azanium is sourced from PubChem (CID 159018919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).