1-[2-(3,4-diaminobutylamino)ethyl]-3-(4-methylhex-2-en-2-yl)pyrrole-2,5-diol

C17H32N4O2 — CID 54496087

IUPAC1-[2-(3,4-diaminobutylamino)ethyl]-3-(4-methylhex-2-en-2-yl)pyrrole-2,5-diol
SMILESCCC(C)C=C(C)c1cc(O)n(CCNCCC(N)CN)c1O
InChIInChI=1S/C17H32N4O2/c1-4-12(2)9-13(3)15-10-16(22)21(17(15)23)8-7-20-6-5-14(19)11-18/h9-10,12,14,20,22-23H,4-8,11,18-19H2,1-3H3
InChIKeyXZFJPFBZUOBEMB-UHFFFAOYSA-N
MW324.47 g/mol
LogP1.61
Rot. Bonds10

About 1-[2-(3,4-diaminobutylamino)ethyl]-3-(4-methylhex-2-en-2-yl)pyrrole-2,5-diol

1-[2-(3,4-diaminobutylamino)ethyl]-3-(4-methylhex-2-en-2-yl)pyrrole-2,5-diol (PubChem CID 54496087) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[2-(3,4-diaminobutylamino)ethyl]-3-(4-methylhex-2-en-2-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[2-(3,4-diaminobutylamino)ethyl]-3-(4-methylhex-2-en-2-yl)pyrrole-2,5-diol
PubChem CID54496087
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Name1-[2-(3,4-diaminobutylamino)ethyl]-3-(4-methylhex-2-en-2-yl)pyrrole-2,5-diol
SMILESCCC(C)C=C(C)c1cc(O)n(CCNCCC(N)CN)c1O
InChIInChI=1S/C17H32N4O2/c1-4-12(2)9-13(3)15-10-16(22)21(17(15)23)8-7-20-6-5-14(19)11-18/h9-10,12,14,20,22-23H,4-8,11,18-19H2,1-3H3
InChIKeyXZFJPFBZUOBEMB-UHFFFAOYSA-N
XLogP1.61
TPSA109.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 1-[2-(3,4-diaminobutylamino)ethyl]-3-(4-methylhex-2-en-2-yl)pyrrole-2,5-diol?
The IUPAC name of 1-[2-(3,4-diaminobutylamino)ethyl]-3-(4-methylhex-2-en-2-yl)pyrrole-2,5-diol (CID 54496087) is 1-[2-(3,4-diaminobutylamino)ethyl]-3-(4-methylhex-2-en-2-yl)pyrrole-2,5-diol.
What is the SMILES notation for 1-[2-(3,4-diaminobutylamino)ethyl]-3-(4-methylhex-2-en-2-yl)pyrrole-2,5-diol?
The canonical SMILES for 1-[2-(3,4-diaminobutylamino)ethyl]-3-(4-methylhex-2-en-2-yl)pyrrole-2,5-diol is CCC(C)C=C(C)c1cc(O)n(CCNCCC(N)CN)c1O.
What is the InChIKey of 1-[2-(3,4-diaminobutylamino)ethyl]-3-(4-methylhex-2-en-2-yl)pyrrole-2,5-diol?
The InChIKey is XZFJPFBZUOBEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-4-12(2)9-13(3)15-10-16(22)21(17(15)23)8-7-20-6-5-14(19)11-18/h9-10,12,14,20,22-23H,4-8,11,18-19H2,1-3H3.
What are the key properties of 1-[2-(3,4-diaminobutylamino)ethyl]-3-(4-methylhex-2-en-2-yl)pyrrole-2,5-diol?
1-[2-(3,4-diaminobutylamino)ethyl]-3-(4-methylhex-2-en-2-yl)pyrrole-2,5-diol has a molecular weight of 324.47 g/mol, XLogP of 1.61, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diaminobutylamino)ethyl]-3-(4-methylhex-2-en-2-yl)pyrrole-2,5-diol is sourced from PubChem (CID 54496087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).