3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione

C16H29N3O2 — CID 155518910

IUPAC3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O
InChIInChI=1S/C16H29N3O2/c1-5-6-7-8-10-17-13-14(16(21)15(13)20)19(4)12-9-11-18(2)3/h17H,5-12H2,1-4H3
InChIKeySYAMBCMIPDWOQL-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.66
Rot. Bonds11

About 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione

3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione (PubChem CID 155518910) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione
PubChem CID155518910
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O
InChIInChI=1S/C16H29N3O2/c1-5-6-7-8-10-17-13-14(16(21)15(13)20)19(4)12-9-11-18(2)3/h17H,5-12H2,1-4H3
InChIKeySYAMBCMIPDWOQL-UHFFFAOYSA-N
XLogP1.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione (CID 155518910) is 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione is CCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O.
What is the InChIKey of 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is SYAMBCMIPDWOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-5-6-7-8-10-17-13-14(16(21)15(13)20)19(4)12-9-11-18(2)3/h17H,5-12H2,1-4H3.
What are the key properties of 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione?
3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 295.43 g/mol, XLogP of 1.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155518910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).