6-(but-1-en-2-ylamino)hexanal;ethane;4-(methylamino)benzaldehyde;4-[7-(methylamino)hept-1-en-2-ylamino]benzaldehyde;propanal

C42H74N4O4 — CID 143199113

IUPAC6-(but-1-en-2-ylamino)hexanal;ethane;4-(methylamino)benzaldehyde;4-[7-(methylamino)hept-1-en-2-ylamino]benzaldehyde;propanal
SMILESC=C(CC)NCCCCCC=O.C=C(CCCCCNC)Nc1ccc(C=O)cc1.CC.CC.CC.CCC=O.CNc1ccc(C=O)cc1
InChIInChI=1S/C15H22N2O.C10H19NO.C8H9NO.C3H6O.3C2H6/c1-13(6-4-3-5-11-16-2)17-15-9-7-14(12-18)8-10-15;1-3-10(2)11-8-6-4-5-7-9-12;1-9-8-4-2-7(6-10)3-5-8;1-2-3-4;3*1-2/h7-10,12,16-17H,1,3-6,11H2,2H3;9,11H,2-8H2,1H3;2-6,9H,1H3;3H,2H2,1H3;3*1-2H3
InChIKeyAJNHSEGIUILBKA-UHFFFAOYSA-N
MW699.08 g/mol
LogP10.68
Rot. Bonds20

About 6-(but-1-en-2-ylamino)hexanal;ethane;4-(methylamino)benzaldehyde;4-[7-(methylamino)hept-1-en-2-ylamino]benzaldehyde;propanal

6-(but-1-en-2-ylamino)hexanal;ethane;4-(methylamino)benzaldehyde;4-[7-(methylamino)hept-1-en-2-ylamino]benzaldehyde;propanal (PubChem CID 143199113) has the molecular formula C42H74N4O4 and a molecular weight of 699.08 g/mol. Its IUPAC name is 6-(but-1-en-2-ylamino)hexanal;ethane;4-(methylamino)benzaldehyde;4-[7-(methylamino)hept-1-en-2-ylamino]benzaldehyde;propanal.

Molecular Properties

Compound Name6-(but-1-en-2-ylamino)hexanal;ethane;4-(methylamino)benzaldehyde;4-[7-(methylamino)hept-1-en-2-ylamino]benzaldehyde;propanal
PubChem CID143199113
Molecular FormulaC42H74N4O4
Molecular Weight699.08 g/mol
Exact Mass698.57
IUPAC Name6-(but-1-en-2-ylamino)hexanal;ethane;4-(methylamino)benzaldehyde;4-[7-(methylamino)hept-1-en-2-ylamino]benzaldehyde;propanal
SMILESC=C(CC)NCCCCCC=O.C=C(CCCCCNC)Nc1ccc(C=O)cc1.CC.CC.CC.CCC=O.CNc1ccc(C=O)cc1
InChIInChI=1S/C15H22N2O.C10H19NO.C8H9NO.C3H6O.3C2H6/c1-13(6-4-3-5-11-16-2)17-15-9-7-14(12-18)8-10-15;1-3-10(2)11-8-6-4-5-7-9-12;1-9-8-4-2-7(6-10)3-5-8;1-2-3-4;3*1-2/h7-10,12,16-17H,1,3-6,11H2,2H3;9,11H,2-8H2,1H3;2-6,9H,1H3;3H,2H2,1H3;3*1-2H3
InChIKeyAJNHSEGIUILBKA-UHFFFAOYSA-N
XLogP10.68
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.08
LogP ≤ 510.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-aminobenzaldehyde;6-(methylamino)hexanal
CID 145444574
6-(methylamino)-N-(6-oxohexyl)hexanamide
CID 134554361
ethane;8-(methylamino)octanal
CID 164864481
ethane;4-(methylamino)benzaldehyde
CID 90757327
ethane;9-(methylamino)nonanal
CID 164864319
4-N-(5-butylsulfanylpent-1-en-2-yl)-1-N-methylbenzene-1,4-diamine;formohydrazide
CID 142196213
20-(methylamino)icosanal
CID 177224793
methanol;4-(methylamino)benzaldehyde;prop-2-enal
CID 153387610
5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal
CID 142954803
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methylamino)benzamide
CID 122548362
N-[4-(6-oxohexoxy)phenyl]hexanamide
CID 54463406
ethyl 6-(4-formylanilino)hexanoate
CID 22448233

Frequently Asked Questions

What is the IUPAC name of 6-(but-1-en-2-ylamino)hexanal;ethane;4-(methylamino)benzaldehyde;4-[7-(methylamino)hept-1-en-2-ylamino]benzaldehyde;propanal?
The IUPAC name of 6-(but-1-en-2-ylamino)hexanal;ethane;4-(methylamino)benzaldehyde;4-[7-(methylamino)hept-1-en-2-ylamino]benzaldehyde;propanal (CID 143199113) is 6-(but-1-en-2-ylamino)hexanal;ethane;4-(methylamino)benzaldehyde;4-[7-(methylamino)hept-1-en-2-ylamino]benzaldehyde;propanal.
What is the SMILES notation for 6-(but-1-en-2-ylamino)hexanal;ethane;4-(methylamino)benzaldehyde;4-[7-(methylamino)hept-1-en-2-ylamino]benzaldehyde;propanal?
The canonical SMILES for 6-(but-1-en-2-ylamino)hexanal;ethane;4-(methylamino)benzaldehyde;4-[7-(methylamino)hept-1-en-2-ylamino]benzaldehyde;propanal is C=C(CC)NCCCCCC=O.C=C(CCCCCNC)Nc1ccc(C=O)cc1.CC.CC.CC.CCC=O.CNc1ccc(C=O)cc1.
What is the InChIKey of 6-(but-1-en-2-ylamino)hexanal;ethane;4-(methylamino)benzaldehyde;4-[7-(methylamino)hept-1-en-2-ylamino]benzaldehyde;propanal?
The InChIKey is AJNHSEGIUILBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O.C10H19NO.C8H9NO.C3H6O.3C2H6/c1-13(6-4-3-5-11-16-2)17-15-9-7-14(12-18)8-10-15;1-3-10(2)11-8-6-4-5-7-9-12;1-9-8-4-2-7(6-10)3-5-8;1-2-3-4;3*1-2/h7-10,12,16-17H,1,3-6,11H2,2H3;9,11H,2-8H2,1H3;2-6,9H,1H3;3H,2H2,1H3;3*1-2H3.
What are the key properties of 6-(but-1-en-2-ylamino)hexanal;ethane;4-(methylamino)benzaldehyde;4-[7-(methylamino)hept-1-en-2-ylamino]benzaldehyde;propanal?
6-(but-1-en-2-ylamino)hexanal;ethane;4-(methylamino)benzaldehyde;4-[7-(methylamino)hept-1-en-2-ylamino]benzaldehyde;propanal has a molecular weight of 699.08 g/mol, XLogP of 10.68, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(but-1-en-2-ylamino)hexanal;ethane;4-(methylamino)benzaldehyde;4-[7-(methylamino)hept-1-en-2-ylamino]benzaldehyde;propanal is sourced from PubChem (CID 143199113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).