N-tert-butyl-N'-dodecyl-3-(dodecylamino)propanimidamide

C31H65N3 — CID 10238865

IUPACN-tert-butyl-N'-dodecyl-3-(dodecylamino)propanimidamide
SMILESCCCCCCCCCCCC/N=C(\CCNCCCCCCCCCCCC)NC(C)(C)C
InChIInChI=1S/C31H65N3/c1-6-8-10-12-14-16-18-20-22-24-27-32-29-26-30(34-31(3,4)5)33-28-25-23-21-19-17-15-13-11-9-7-2/h32H,6-29H2,1-5H3,(H,33,34)
InChIKeyPTMYOQVENNAGTQ-UHFFFAOYSA-N
MW479.88 g/mol
LogP9.59
Rot. Bonds25

About N-tert-butyl-N'-dodecyl-3-(dodecylamino)propanimidamide

N-tert-butyl-N'-dodecyl-3-(dodecylamino)propanimidamide (PubChem CID 10238865) has the molecular formula C31H65N3 and a molecular weight of 479.88 g/mol. Its IUPAC name is N-tert-butyl-N'-dodecyl-3-(dodecylamino)propanimidamide.

Molecular Properties

Compound NameN-tert-butyl-N'-dodecyl-3-(dodecylamino)propanimidamide
PubChem CID10238865
Molecular FormulaC31H65N3
Molecular Weight479.88 g/mol
Exact Mass479.52
IUPAC NameN-tert-butyl-N'-dodecyl-3-(dodecylamino)propanimidamide
SMILESCCCCCCCCCCCC/N=C(\CCNCCCCCCCCCCCC)NC(C)(C)C
InChIInChI=1S/C31H65N3/c1-6-8-10-12-14-16-18-20-22-24-27-32-29-26-30(34-31(3,4)5)33-28-25-23-21-19-17-15-13-11-9-7-2/h32H,6-29H2,1-5H3,(H,33,34)
InChIKeyPTMYOQVENNAGTQ-UHFFFAOYSA-N
XLogP9.59
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.88
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 88678498
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CID 3028161
N-hexyltridecan-1-amine
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octane;N-octylnonan-1-amine
CID 145152206
N,N'-diheptylhexane-1,6-diamine
CID 3028571
N-docosyldocosan-1-amine;hydrochloride
CID 173181498
N,N'-di(nonyl)ethane-1,2-diamine
CID 151189669
methane;N-octyloctan-1-amine
CID 87294693
N-butyltetradecan-1-amine
CID 3548872
N-hexylhexan-1-amine;hydrochloride
CID 519999
N-octylnonan-1-amine;hydrochloride
CID 90480847

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-dodecyl-3-(dodecylamino)propanimidamide?
The IUPAC name of N-tert-butyl-N'-dodecyl-3-(dodecylamino)propanimidamide (CID 10238865) is N-tert-butyl-N'-dodecyl-3-(dodecylamino)propanimidamide.
What is the SMILES notation for N-tert-butyl-N'-dodecyl-3-(dodecylamino)propanimidamide?
The canonical SMILES for N-tert-butyl-N'-dodecyl-3-(dodecylamino)propanimidamide is CCCCCCCCCCCC/N=C(\CCNCCCCCCCCCCCC)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-N'-dodecyl-3-(dodecylamino)propanimidamide?
The InChIKey is PTMYOQVENNAGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H65N3/c1-6-8-10-12-14-16-18-20-22-24-27-32-29-26-30(34-31(3,4)5)33-28-25-23-21-19-17-15-13-11-9-7-2/h32H,6-29H2,1-5H3,(H,33,34).
What are the key properties of N-tert-butyl-N'-dodecyl-3-(dodecylamino)propanimidamide?
N-tert-butyl-N'-dodecyl-3-(dodecylamino)propanimidamide has a molecular weight of 479.88 g/mol, XLogP of 9.59, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-dodecyl-3-(dodecylamino)propanimidamide is sourced from PubChem (CID 10238865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).