[2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium

C30H53N4O4S+ — CID 163662221

IUPAC[2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium
SMILESC/C(=C\CSCC(Nc1nccc(N(C)CC(=O)[OH2+])n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C30H52N4O4S/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)17-19-39-21-26(29(37)38)32-30-31-18-16-27(33-30)34(6)20-28(35)36/h16-18,22-24,26H,7-15,19-21H2,1-6H3,(H,35,36)(H,37,38)(H,31,32,33)/p+1/b25-17+
InChIKeyIVJCJWMMMMBOGO-KOEQRZSOSA-O
MW565.85 g/mol
LogP6.15
Rot. Bonds22

About [2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium

[2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium (PubChem CID 163662221) has the molecular formula C30H53N4O4S+ and a molecular weight of 565.85 g/mol. Its IUPAC name is [2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium.

Molecular Properties

Compound Name[2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium
PubChem CID163662221
Molecular FormulaC30H53N4O4S+
Molecular Weight565.85 g/mol
Exact Mass565.38
IUPAC Name[2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium
SMILESC/C(=C\CSCC(Nc1nccc(N(C)CC(=O)[OH2+])n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C30H52N4O4S/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)17-19-39-21-26(29(37)38)32-30-31-18-16-27(33-30)34(6)20-28(35)36/h16-18,22-24,26H,7-15,19-21H2,1-6H3,(H,35,36)(H,37,38)(H,31,32,33)/p+1/b25-17+
InChIKeyIVJCJWMMMMBOGO-KOEQRZSOSA-O
XLogP6.15
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.85
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium?
The IUPAC name of [2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium (CID 163662221) is [2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium.
What is the SMILES notation for [2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium?
The canonical SMILES for [2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium is C/C(=C\CSCC(Nc1nccc(N(C)CC(=O)[OH2+])n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium?
The InChIKey is IVJCJWMMMMBOGO-KOEQRZSOSA-O. The full InChI is InChI=1S/C30H52N4O4S/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)17-19-39-21-26(29(37)38)32-30-31-18-16-27(33-30)34(6)20-28(35)36/h16-18,22-24,26H,7-15,19-21H2,1-6H3,(H,35,36)(H,37,38)(H,31,32,33)/p+1/b25-17+.
What are the key properties of [2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium?
[2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium has a molecular weight of 565.85 g/mol, XLogP of 6.15, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]pyrimidin-4-yl]-methylamino]acetyl]oxidanium is sourced from PubChem (CID 163662221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).