[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;(Z)-octadec-9-enoic acid

C27H52N6O8 — CID 174942523

IUPAC[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C18H34O2.C9H18N6O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21/h9-10H,2-8,11-17H2,1H3,(H,19,20);16-21H,1-6H2/b10-9-;
InChIKeyYZKMWJMMKNLEOD-KVVVOXFISA-N
MW588.75 g/mol
LogP2.10
Rot. Bonds24

About [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;(Z)-octadec-9-enoic acid

[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;(Z)-octadec-9-enoic acid (PubChem CID 174942523) has the molecular formula C27H52N6O8 and a molecular weight of 588.75 g/mol. Its IUPAC name is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;(Z)-octadec-9-enoic acid
PubChem CID174942523
Molecular FormulaC27H52N6O8
Molecular Weight588.75 g/mol
Exact Mass588.38
IUPAC Name[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C18H34O2.C9H18N6O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21/h9-10H,2-8,11-17H2,1H3,(H,19,20);16-21H,1-6H2/b10-9-;
InChIKeyYZKMWJMMKNLEOD-KVVVOXFISA-N
XLogP2.10
TPSA207.07 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 52.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethanol;(Z)-octadec-9-enoic acid
CID 86591822
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046

Frequently Asked Questions

What is the IUPAC name of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;(Z)-octadec-9-enoic acid?
The IUPAC name of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;(Z)-octadec-9-enoic acid (CID 174942523) is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;(Z)-octadec-9-enoic acid.
What is the SMILES notation for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;(Z)-octadec-9-enoic acid?
The canonical SMILES for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1.
What is the InChIKey of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;(Z)-octadec-9-enoic acid?
The InChIKey is YZKMWJMMKNLEOD-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C9H18N6O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21/h9-10H,2-8,11-17H2,1H3,(H,19,20);16-21H,1-6H2/b10-9-;.
What are the key properties of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;(Z)-octadec-9-enoic acid?
[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;(Z)-octadec-9-enoic acid has a molecular weight of 588.75 g/mol, XLogP of 2.10, 24 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 174942523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).