3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione

C46H89N3O2 — CID 170756915

IUPAC3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCC(CCCCCCC)CCCCCCCN(CCCCCCCCCC(CCC)CCC)CCCNc1c(NC)c(=O)c1=O
InChIInChI=1S/C46H89N3O2/c1-6-10-12-18-24-34-42(35-25-19-13-11-7-2)36-27-21-17-23-29-39-49(40-30-37-48-44-43(47-5)45(50)46(44)51)38-28-22-16-14-15-20-26-33-41(31-8-3)32-9-4/h41-42,47-48H,6-40H2,1-5H3
InChIKeyWYSBVOZBWZQTFE-UHFFFAOYSA-N
MW716.24 g/mol
LogP13.44
Rot. Bonds40

About 3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione

3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 170756915) has the molecular formula C46H89N3O2 and a molecular weight of 716.24 g/mol. Its IUPAC name is 3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
PubChem CID170756915
Molecular FormulaC46H89N3O2
Molecular Weight716.24 g/mol
Exact Mass715.70
IUPAC Name3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCC(CCCCCCC)CCCCCCCN(CCCCCCCCCC(CCC)CCC)CCCNc1c(NC)c(=O)c1=O
InChIInChI=1S/C46H89N3O2/c1-6-10-12-18-24-34-42(35-25-19-13-11-7-2)36-27-21-17-23-29-39-49(40-30-37-48-44-43(47-5)45(50)46(44)51)38-28-22-16-14-15-20-26-33-41(31-8-3)32-9-4/h41-42,47-48H,6-40H2,1-5H3
InChIKeyWYSBVOZBWZQTFE-UHFFFAOYSA-N
XLogP13.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.24
LogP ≤ 513.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756914
3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 176570642
3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155720132
3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
CID 170759347
3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170755307
3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 176664991
3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione
CID 177193880
3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione
CID 176571001
7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate
CID 170756734
heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 129232925
2-ethylnonyl 6-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-nonoxynon-8-enyl)amino]hexyl carbonate
CID 174321676
nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate
CID 134463551

Frequently Asked Questions

What is the IUPAC name of 3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 170756915) is 3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione is CCCCCCCC(CCCCCCC)CCCCCCCN(CCCCCCCCCC(CCC)CCC)CCCNc1c(NC)c(=O)c1=O.
What is the InChIKey of 3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is WYSBVOZBWZQTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H89N3O2/c1-6-10-12-18-24-34-42(35-25-19-13-11-7-2)36-27-21-17-23-29-39-49(40-30-37-48-44-43(47-5)45(50)46(44)51)38-28-22-16-14-15-20-26-33-41(31-8-3)32-9-4/h41-42,47-48H,6-40H2,1-5H3.
What are the key properties of 3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 716.24 g/mol, XLogP of 13.44, 40 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 170756915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).