4-[[5-[2-(5-ethyl-3-propyl-2H-pyrrol-4-yl)-6-(methylamino)hexoxy]-2-methanimidoylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal

C32H51N5O2 — CID 174198558

IUPAC4-[[5-[2-(5-ethyl-3-propyl-2H-pyrrol-4-yl)-6-(methylamino)hexoxy]-2-methanimidoylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal
SMILES[H]/N=C/c1ccc(OCC(CCCCNC)C2=C(CCC)CN=C2CC)cc1CN(C)C(CCC=O)C(=C)NC
InChIInChI=1S/C32H51N5O2/c1-7-12-26-21-36-30(8-2)32(26)27(13-9-10-17-34-4)23-39-29-16-15-25(20-33)28(19-29)22-37(6)31(14-11-18-38)24(3)35-5/h15-16,18-20,27,31,33-35H,3,7-14,17,21-23H2,1-2,4-6H3/b33-20+
InChIKeyRMJIWDIQYGTEFM-FMFFXOCNSA-N
MW537.79 g/mol
LogP5.54
Rot. Bonds21

About 4-[[5-[2-(5-ethyl-3-propyl-2H-pyrrol-4-yl)-6-(methylamino)hexoxy]-2-methanimidoylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal

4-[[5-[2-(5-ethyl-3-propyl-2H-pyrrol-4-yl)-6-(methylamino)hexoxy]-2-methanimidoylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal (PubChem CID 174198558) has the molecular formula C32H51N5O2 and a molecular weight of 537.79 g/mol. Its IUPAC name is 4-[[5-[2-(5-ethyl-3-propyl-2H-pyrrol-4-yl)-6-(methylamino)hexoxy]-2-methanimidoylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal.

Molecular Properties

Compound Name4-[[5-[2-(5-ethyl-3-propyl-2H-pyrrol-4-yl)-6-(methylamino)hexoxy]-2-methanimidoylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal
PubChem CID174198558
Molecular FormulaC32H51N5O2
Molecular Weight537.79 g/mol
Exact Mass537.40
IUPAC Name4-[[5-[2-(5-ethyl-3-propyl-2H-pyrrol-4-yl)-6-(methylamino)hexoxy]-2-methanimidoylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal
SMILES[H]/N=C/c1ccc(OCC(CCCCNC)C2=C(CCC)CN=C2CC)cc1CN(C)C(CCC=O)C(=C)NC
InChIInChI=1S/C32H51N5O2/c1-7-12-26-21-36-30(8-2)32(26)27(13-9-10-17-34-4)23-39-29-16-15-25(20-33)28(19-29)22-37(6)31(14-11-18-38)24(3)35-5/h15-16,18-20,27,31,33-35H,3,7-14,17,21-23H2,1-2,4-6H3/b33-20+
InChIKeyRMJIWDIQYGTEFM-FMFFXOCNSA-N
XLogP5.54
TPSA89.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(5-ethyl-3-propyl-2H-pyrrol-4-yl)-6-(methylamino)hexoxy]-2-methanimidoylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal?
The IUPAC name of 4-[[5-[2-(5-ethyl-3-propyl-2H-pyrrol-4-yl)-6-(methylamino)hexoxy]-2-methanimidoylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal (CID 174198558) is 4-[[5-[2-(5-ethyl-3-propyl-2H-pyrrol-4-yl)-6-(methylamino)hexoxy]-2-methanimidoylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal.
What is the SMILES notation for 4-[[5-[2-(5-ethyl-3-propyl-2H-pyrrol-4-yl)-6-(methylamino)hexoxy]-2-methanimidoylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal?
The canonical SMILES for 4-[[5-[2-(5-ethyl-3-propyl-2H-pyrrol-4-yl)-6-(methylamino)hexoxy]-2-methanimidoylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal is [H]/N=C/c1ccc(OCC(CCCCNC)C2=C(CCC)CN=C2CC)cc1CN(C)C(CCC=O)C(=C)NC.
What is the InChIKey of 4-[[5-[2-(5-ethyl-3-propyl-2H-pyrrol-4-yl)-6-(methylamino)hexoxy]-2-methanimidoylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal?
The InChIKey is RMJIWDIQYGTEFM-FMFFXOCNSA-N. The full InChI is InChI=1S/C32H51N5O2/c1-7-12-26-21-36-30(8-2)32(26)27(13-9-10-17-34-4)23-39-29-16-15-25(20-33)28(19-29)22-37(6)31(14-11-18-38)24(3)35-5/h15-16,18-20,27,31,33-35H,3,7-14,17,21-23H2,1-2,4-6H3/b33-20+.
What are the key properties of 4-[[5-[2-(5-ethyl-3-propyl-2H-pyrrol-4-yl)-6-(methylamino)hexoxy]-2-methanimidoylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal?
4-[[5-[2-(5-ethyl-3-propyl-2H-pyrrol-4-yl)-6-(methylamino)hexoxy]-2-methanimidoylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal has a molecular weight of 537.79 g/mol, XLogP of 5.54, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(5-ethyl-3-propyl-2H-pyrrol-4-yl)-6-(methylamino)hexoxy]-2-methanimidoylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal is sourced from PubChem (CID 174198558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).