(E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal

C41H83N3O2 — CID 155183661

IUPAC(E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal
SMILESCCCCCCCCCCCCCCN(CC)CCCCN(CCCCCCCCCCCCCC)CC(O)CNC/C=C/C=O
InChIInChI=1S/C41H83N3O2/c1-4-7-9-11-13-15-17-19-21-23-25-28-34-43(6-3)35-30-31-37-44(40-41(46)39-42-33-27-32-38-45)36-29-26-24-22-20-18-16-14-12-10-8-5-2/h27,32,38,41-42,46H,4-26,28-31,33-37,39-40H2,1-3H3/b32-27+
InChIKeyYIGHHGJINOMIAW-QVAGMWBUSA-N
MW650.13 g/mol
LogP10.50
Rot. Bonds39

About (E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal

(E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal (PubChem CID 155183661) has the molecular formula C41H83N3O2 and a molecular weight of 650.13 g/mol. Its IUPAC name is (E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal.

Molecular Properties

Compound Name(E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal
PubChem CID155183661
Molecular FormulaC41H83N3O2
Molecular Weight650.13 g/mol
Exact Mass649.65
IUPAC Name(E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal
SMILESCCCCCCCCCCCCCCN(CC)CCCCN(CCCCCCCCCCCCCC)CC(O)CNC/C=C/C=O
InChIInChI=1S/C41H83N3O2/c1-4-7-9-11-13-15-17-19-21-23-25-28-34-43(6-3)35-30-31-37-44(40-41(46)39-42-33-27-32-38-45)36-29-26-24-22-20-18-16-14-12-10-8-5-2/h27,32,38,41-42,46H,4-26,28-31,33-37,39-40H2,1-3H3/b32-27+
InChIKeyYIGHHGJINOMIAW-QVAGMWBUSA-N
XLogP10.50
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.13
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal with MolForge

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Related Compounds

pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate
CID 88529563
1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol
CID 174384290
pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate
CID 155177519
(2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol
CID 155441245
dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 135234095
3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide
CID 172562238
1-(dipentylamino)butan-2-ol
CID 21496903
6-hydroxy-7-[4-[[2-hydroxy-3-[[3-[[(E)-octadec-9-enyl]amino]-3-oxopropyl]amino]propyl]-tetradecylamino]butyl-tetradecylamino]-N-[(E)-octadec-9-enyl]heptanamide
CID 160647766
pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 166813931
2-[docosyl(ethyl)amino]ethane-1,1-diol
CID 175231954
1-amino-3-[5-[(3-amino-2-hydroxypropyl)-[(9E,12E)-octadeca-9,12-dienyl]amino]pentyl-[(9E,12Z)-octadeca-9,12-dienyl]amino]propan-2-ol
CID 155602039
1-[butyl(ethyl)amino]-3-(2-methoxyethylamino)propan-2-ol
CID 115474821

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal?
The IUPAC name of (E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal (CID 155183661) is (E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal.
What is the SMILES notation for (E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal?
The canonical SMILES for (E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal is CCCCCCCCCCCCCCN(CC)CCCCN(CCCCCCCCCCCCCC)CC(O)CNC/C=C/C=O.
What is the InChIKey of (E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal?
The InChIKey is YIGHHGJINOMIAW-QVAGMWBUSA-N. The full InChI is InChI=1S/C41H83N3O2/c1-4-7-9-11-13-15-17-19-21-23-25-28-34-43(6-3)35-30-31-37-44(40-41(46)39-42-33-27-32-38-45)36-29-26-24-22-20-18-16-14-12-10-8-5-2/h27,32,38,41-42,46H,4-26,28-31,33-37,39-40H2,1-3H3/b32-27+.
What are the key properties of (E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal?
(E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal has a molecular weight of 650.13 g/mol, XLogP of 10.50, 39 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal is sourced from PubChem (CID 155183661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).