2-dodecyl-3,4-diiminocyclobuten-1-amine

C16H29N3 — CID 59755506

IUPAC2-dodecyl-3,4-diiminocyclobuten-1-amine
SMILES[H]/N=c1/c(N)c(CCCCCCCCCCCC)/c1=N/[H]
InChIInChI=1S/C16H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(17)16(19)15(13)18/h17,19H,2-12,18H2,1H3/b17-14-,19-16+
InChIKeyIRRYZYOXIUNJMK-WXSLKFDLSA-N
MW263.43 g/mol
LogP3.57
Rot. Bonds11

About 2-dodecyl-3,4-diiminocyclobuten-1-amine

2-dodecyl-3,4-diiminocyclobuten-1-amine (PubChem CID 59755506) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is 2-dodecyl-3,4-diiminocyclobuten-1-amine.

Molecular Properties

Compound Name2-dodecyl-3,4-diiminocyclobuten-1-amine
PubChem CID59755506
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name2-dodecyl-3,4-diiminocyclobuten-1-amine
SMILES[H]/N=c1/c(N)c(CCCCCCCCCCCC)/c1=N/[H]
InChIInChI=1S/C16H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(17)16(19)15(13)18/h17,19H,2-12,18H2,1H3/b17-14-,19-16+
InChIKeyIRRYZYOXIUNJMK-WXSLKFDLSA-N
XLogP3.57
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 53.57
H-Bond Donors ≤ 53
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-dodecyl-3,4-diiminocyclobuten-1-amine?
The IUPAC name of 2-dodecyl-3,4-diiminocyclobuten-1-amine (CID 59755506) is 2-dodecyl-3,4-diiminocyclobuten-1-amine.
What is the SMILES notation for 2-dodecyl-3,4-diiminocyclobuten-1-amine?
The canonical SMILES for 2-dodecyl-3,4-diiminocyclobuten-1-amine is [H]/N=c1/c(N)c(CCCCCCCCCCCC)/c1=N/[H].
What is the InChIKey of 2-dodecyl-3,4-diiminocyclobuten-1-amine?
The InChIKey is IRRYZYOXIUNJMK-WXSLKFDLSA-N. The full InChI is InChI=1S/C16H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(17)16(19)15(13)18/h17,19H,2-12,18H2,1H3/b17-14-,19-16+.
What are the key properties of 2-dodecyl-3,4-diiminocyclobuten-1-amine?
2-dodecyl-3,4-diiminocyclobuten-1-amine has a molecular weight of 263.43 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-3,4-diiminocyclobuten-1-amine is sourced from PubChem (CID 59755506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).