1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one

C69H123N7O3 — CID 173442563

IUPAC1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CCCN=C1CN(CC1=NCCCN1C(=O)CCCCCCCC=CCCCCCCCC)CC1=NCCCN1C(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C69H123N7O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-67(77)74-58-49-55-70-64(74)61-73(62-65-71-56-50-59-75(65)68(78)53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63-66-72-57-51-60-76(66)69(79)54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-63H2,1-3H3
InChIKeyJOIGKISOEHVFGO-UHFFFAOYSA-N
MW1098.79 g/mol
LogP18.29
Rot. Bonds51

About 1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one

1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one (PubChem CID 173442563) has the molecular formula C69H123N7O3 and a molecular weight of 1098.79 g/mol. Its IUPAC name is 1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one.

Molecular Properties

Compound Name1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one
PubChem CID173442563
Molecular FormulaC69H123N7O3
Molecular Weight1098.79 g/mol
Exact Mass1097.97
IUPAC Name1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CCCN=C1CN(CC1=NCCCN1C(=O)CCCCCCCC=CCCCCCCCC)CC1=NCCCN1C(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C69H123N7O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-67(77)74-58-49-55-70-64(74)61-73(62-65-71-56-50-59-75(65)68(78)53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63-66-72-57-51-60-76(66)69(79)54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-63H2,1-3H3
InChIKeyJOIGKISOEHVFGO-UHFFFAOYSA-N
XLogP18.29
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds51
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.79
LogP ≤ 518.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one with MolForge

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Related Compounds

N,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine
CID 88782474
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
CID 91705178
(5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one
CID 91705242
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068
(Z)-N,N-di(tetradecanoyl)octadec-9-enamide
CID 175402772
1-pyrrolidin-1-ylhexadec-4-en-1-one
CID 163192567
(E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide
CID 161246813

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one?
The IUPAC name of 1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one (CID 173442563) is 1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one.
What is the SMILES notation for 1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one?
The canonical SMILES for 1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one is CCCCCCCCC=CCCCCCCCC(=O)N1CCCN=C1CN(CC1=NCCCN1C(=O)CCCCCCCC=CCCCCCCCC)CC1=NCCCN1C(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of 1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one?
The InChIKey is JOIGKISOEHVFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H123N7O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-67(77)74-58-49-55-70-64(74)61-73(62-65-71-56-50-59-75(65)68(78)53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63-66-72-57-51-60-76(66)69(79)54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-63H2,1-3H3.
What are the key properties of 1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one?
1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one has a molecular weight of 1098.79 g/mol, XLogP of 18.29, 51 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[bis[(1-octadec-9-enoyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl]amino]methyl]-5,6-dihydro-4H-pyrimidin-1-yl]octadec-9-en-1-one is sourced from PubChem (CID 173442563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).