3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione

C27H47N7O4 — CID 155552090

IUPAC3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione
SMILESCN(C)CCCN(C)c1c(NCCCN(C)CCCNc2c(N(C)CCCN(C)C)c(=O)c2=O)c(=O)c1=O
InChIInChI=1S/C27H47N7O4/c1-30(2)14-10-18-33(6)22-20(24(35)26(22)37)28-12-8-16-32(5)17-9-13-29-21-23(27(38)25(21)36)34(7)19-11-15-31(3)4/h28-29H,8-19H2,1-7H3
InChIKeyYWSYACHGQGKHBV-UHFFFAOYSA-N
MW533.72 g/mol
LogP-0.11
Rot. Bonds20

About 3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione

3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 155552090) has the molecular formula C27H47N7O4 and a molecular weight of 533.72 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione
PubChem CID155552090
Molecular FormulaC27H47N7O4
Molecular Weight533.72 g/mol
Exact Mass533.37
IUPAC Name3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione
SMILESCN(C)CCCN(C)c1c(NCCCN(C)CCCNc2c(N(C)CCCN(C)C)c(=O)c2=O)c(=O)c1=O
InChIInChI=1S/C27H47N7O4/c1-30(2)14-10-18-33(6)22-20(24(35)26(22)37)28-12-8-16-32(5)17-9-13-29-21-23(27(38)25(21)36)34(7)19-11-15-31(3)4/h28-29H,8-19H2,1-7H3
InChIKeyYWSYACHGQGKHBV-UHFFFAOYSA-N
XLogP-0.11
TPSA108.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione (CID 155552090) is 3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione is CN(C)CCCN(C)c1c(NCCCN(C)CCCNc2c(N(C)CCCN(C)C)c(=O)c2=O)c(=O)c1=O.
What is the InChIKey of 3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is YWSYACHGQGKHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N7O4/c1-30(2)14-10-18-33(6)22-20(24(35)26(22)37)28-12-8-16-32(5)17-9-13-29-21-23(27(38)25(21)36)34(7)19-11-15-31(3)4/h28-29H,8-19H2,1-7H3.
What are the key properties of 3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione?
3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 533.72 g/mol, XLogP of -0.11, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155552090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).