N,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine

C94H176N10 — CID 88782474

IUPACN,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCN1CCCN=C1CN(CCN(CC1=NCCCN1CCCCCCCC/C=C\CCCCCCCC)CC1=NCCCN1CCCCCCCC/C=C\CCCCCCCC)CC1=NCCCN1CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C94H176N10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-77-101-81-69-73-95-91(101)87-99(88-92-96-74-70-82-102(92)78-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)85-86-100(89-93-97-75-71-83-103(93)79-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)90-94-98-76-72-84-104(94)80-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40H,5-32,41-90H2,1-4H3/b37-33-,38-34-,39-35-,40-36-
InChIKeyKYKMUJIMFAWTJB-PMDAXIHYSA-N
MW1446.51 g/mol
LogP26.16
Rot. Bonds75

About N,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine

N,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine (PubChem CID 88782474) has the molecular formula C94H176N10 and a molecular weight of 1446.51 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine
PubChem CID88782474
Molecular FormulaC94H176N10
Molecular Weight1446.51 g/mol
Exact Mass1445.41
IUPAC NameN,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCN1CCCN=C1CN(CCN(CC1=NCCCN1CCCCCCCC/C=C\CCCCCCCC)CC1=NCCCN1CCCCCCCC/C=C\CCCCCCCC)CC1=NCCCN1CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C94H176N10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-77-101-81-69-73-95-91(101)87-99(88-92-96-74-70-82-102(92)78-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)85-86-100(89-93-97-75-71-83-103(93)79-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)90-94-98-76-72-84-104(94)80-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40H,5-32,41-90H2,1-4H3/b37-33-,38-34-,39-35-,40-36-
InChIKeyKYKMUJIMFAWTJB-PMDAXIHYSA-N
XLogP26.16
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds75
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001446.51
LogP ≤ 526.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
2-[2-[(E)-tridec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327593
2-[2-[(E)-octadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327795
2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323519
2-[2-[(E)-heptadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323520
2-[2-[(E)-hexadec-2-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327706
2-[2-[(E)-octadec-10-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327799
1-butyl-2-[(E)-heptadec-1-enyl]-4,5-dihydroimidazole
CID 19010192
acetic acid;2-(2-octadec-9-enyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67710021
1-pentyl-2-undecyl-4,5-dihydroimidazole
CID 67928425
1-[(E)-octadec-9-enyl]azepan-2-one
CID 22476676
(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 N,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine (CID 88782474) is N,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine is CCCCCCCC/C=C\CCCCCCCCN1CCCN=C1CN(CCN(CC1=NCCCN1CCCCCCCC/C=C\CCCCCCCC)CC1=NCCCN1CCCCCCCC/C=C\CCCCCCCC)CC1=NCCCN1CCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of N,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine?
The InChIKey is KYKMUJIMFAWTJB-PMDAXIHYSA-N. The full InChI is InChI=1S/C94H176N10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-77-101-81-69-73-95-91(101)87-99(88-92-96-74-70-82-102(92)78-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)85-86-100(89-93-97-75-71-83-103(93)79-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)90-94-98-76-72-84-104(94)80-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40H,5-32,41-90H2,1-4H3/b37-33-,38-34-,39-35-,40-36-.
What are the key properties of N,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine?
N,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine has a molecular weight of 1446.51 g/mol, XLogP of 26.16, 75 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis[[1-[(Z)-octadec-9-enyl]-5,6-dihydro-4H-pyrimidin-2-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 88782474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).