2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol

C34H66N4O8 — CID 174181488

IUPAC2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol
SMILESCCCCCCCN(CCCCCCC)CCCCCc1cn([C@@H](COC2OC(CO)CC(O)(CO)C2O)[C@H](O)[C@H](O)CC)nn1
InChIInChI=1S/C34H66N4O8/c1-4-7-9-11-15-19-37(20-16-12-10-8-5-2)21-17-13-14-18-27-23-38(36-35-27)29(31(42)30(41)6-3)25-45-33-32(43)34(44,26-40)22-28(24-39)46-33/h23,28-33,39-44H,4-22,24-26H2,1-3H3/t28?,29-,30+,31-,32?,33?,34?/m0/s1
InChIKeyYCZJTAIVKYQRKF-YENLDKHVSA-N
MW658.92 g/mol
LogP3.11
Rot. Bonds27

About 2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol

2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol (PubChem CID 174181488) has the molecular formula C34H66N4O8 and a molecular weight of 658.92 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol
PubChem CID174181488
Molecular FormulaC34H66N4O8
Molecular Weight658.92 g/mol
Exact Mass658.49
IUPAC Name2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol
SMILESCCCCCCCN(CCCCCCC)CCCCCc1cn([C@@H](COC2OC(CO)CC(O)(CO)C2O)[C@H](O)[C@H](O)CC)nn1
InChIInChI=1S/C34H66N4O8/c1-4-7-9-11-15-19-37(20-16-12-10-8-5-2)21-17-13-14-18-27-23-38(36-35-27)29(31(42)30(41)6-3)25-45-33-32(43)34(44,26-40)22-28(24-39)46-33/h23,28-33,39-44H,4-22,24-26H2,1-3H3/t28?,29-,30+,31-,32?,33?,34?/m0/s1
InChIKeyYCZJTAIVKYQRKF-YENLDKHVSA-N
XLogP3.11
TPSA173.79 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.92
LogP ≤ 53.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73389096
2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182505
1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole
CID 87450394
trans-(1R,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol
CID 24763252
N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
CID 71459632
(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590142
(2R,3S,4S,5R)-2-(4-decyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590143
(2S,3S,4S,5S,6R)-2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139212609
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
2-(4-hexyltriazol-1-yl)-2-phenyl-1-(2H-tetrazol-5-yl)ethanol
CID 130403970
1-(2-methylpropyl)-4-octyltriazole
CID 163401173

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol (CID 174181488) is 2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol is CCCCCCCN(CCCCCCC)CCCCCc1cn([C@@H](COC2OC(CO)CC(O)(CO)C2O)[C@H](O)[C@H](O)CC)nn1.
What is the InChIKey of 2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol?
The InChIKey is YCZJTAIVKYQRKF-YENLDKHVSA-N. The full InChI is InChI=1S/C34H66N4O8/c1-4-7-9-11-15-19-37(20-16-12-10-8-5-2)21-17-13-14-18-27-23-38(36-35-27)29(31(42)30(41)6-3)25-45-33-32(43)34(44,26-40)22-28(24-39)46-33/h23,28-33,39-44H,4-22,24-26H2,1-3H3/t28?,29-,30+,31-,32?,33?,34?/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol?
2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol has a molecular weight of 658.92 g/mol, XLogP of 3.11, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-2-[4-[5-(diheptylamino)pentyl]triazol-1-yl]-3,4-dihydroxyhexoxy]-4,6-bis(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 174181488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).