Paenidigyamycin A

C36H52N4+2 — CID 146682879

IUPAC2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium
SMILESCC1=C([N+](=C(N1CCC2=CC=CC=C2)C3=[N+](C(=C(N3CCC4=CC=CC=C4)C)C)CCC(C)C)CCC(C)C)C
InChIInChI=1S/C36H52N4/c1-27(2)19-23-37-29(5)31(7)39(25-21-33-15-11-9-12-16-33)35(37)36-38(24-20-28(3)4)30(6)32(8)40(36)26-22-34-17-13-10-14-18-34/h9-18,27-28H,19-26H2,1-8H3/q+2
InChIKeyTUYDOZLOJGQRQJ-UHFFFAOYSA-N
MW540.80 g/mol
LogP8.70
Rot. Bonds13

About Paenidigyamycin A

Paenidigyamycin A (PubChem CID 146682879) has the molecular formula C36H52N4+2 and a molecular weight of 540.80 g/mol. Its IUPAC name is 2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium.

Molecular Properties

Compound NamePaenidigyamycin A
PubChem CID146682879
Molecular FormulaC36H52N4+2
Molecular Weight540.80 g/mol
Exact Mass540.42
IUPAC Name2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium
SMILESCC1=C([N+](=C(N1CCC2=CC=CC=C2)C3=[N+](C(=C(N3CCC4=CC=CC=C4)C)C)CCC(C)C)CCC(C)C)C
InChIInChI=1S/C36H52N4/c1-27(2)19-23-37-29(5)31(7)39(25-21-33-15-11-9-12-16-33)35(37)36-38(24-20-28(3)4)30(6)32(8)40(36)26-22-34-17-13-10-14-18-34/h9-18,27-28H,19-26H2,1-8H3/q+2
InChIKeyTUYDOZLOJGQRQJ-UHFFFAOYSA-N
XLogP8.70
TPSA17.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms40
Complexity652

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.80
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Paenidigyamycin A?
The IUPAC name of Paenidigyamycin A (CID 146682879) is 2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium.
What is the SMILES notation for Paenidigyamycin A?
The canonical SMILES for Paenidigyamycin A is CC1=C([N+](=C(N1CCC2=CC=CC=C2)C3=[N+](C(=C(N3CCC4=CC=CC=C4)C)C)CCC(C)C)CCC(C)C)C.
What is the InChIKey of Paenidigyamycin A?
The InChIKey is TUYDOZLOJGQRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4/c1-27(2)19-23-37-29(5)31(7)39(25-21-33-15-11-9-12-16-33)35(37)36-38(24-20-28(3)4)30(6)32(8)40(36)26-22-34-17-13-10-14-18-34/h9-18,27-28H,19-26H2,1-8H3/q+2.
What are the key properties of Paenidigyamycin A?
Paenidigyamycin A has a molecular weight of 540.80 g/mol, XLogP of 8.70, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Paenidigyamycin A is sourced from PubChem (CID 146682879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).