N-dodecyl-2,3,4,5,6-pentahydroxy-N-(1-methoxypropyl)hexanamide

C22H45NO7 — CID 174737549

IUPACN-dodecyl-2,3,4,5,6-pentahydroxy-N-(1-methoxypropyl)hexanamide
SMILESCCCCCCCCCCCCN(C(=O)C(O)C(O)C(O)C(O)CO)C(CC)OC
InChIInChI=1S/C22H45NO7/c1-4-6-7-8-9-10-11-12-13-14-15-23(18(5-2)30-3)22(29)21(28)20(27)19(26)17(25)16-24/h17-21,24-28H,4-16H2,1-3H3
InChIKeyUPHHPTBGJYSHJT-UHFFFAOYSA-N
MW435.60 g/mol
LogP1.55
Rot. Bonds19

About N-dodecyl-2,3,4,5,6-pentahydroxy-N-(1-methoxypropyl)hexanamide

N-dodecyl-2,3,4,5,6-pentahydroxy-N-(1-methoxypropyl)hexanamide (PubChem CID 174737549) has the molecular formula C22H45NO7 and a molecular weight of 435.60 g/mol. Its IUPAC name is N-dodecyl-2,3,4,5,6-pentahydroxy-N-(1-methoxypropyl)hexanamide.

Molecular Properties

Compound NameN-dodecyl-2,3,4,5,6-pentahydroxy-N-(1-methoxypropyl)hexanamide
PubChem CID174737549
Molecular FormulaC22H45NO7
Molecular Weight435.60 g/mol
Exact Mass435.32
IUPAC NameN-dodecyl-2,3,4,5,6-pentahydroxy-N-(1-methoxypropyl)hexanamide
SMILESCCCCCCCCCCCCN(C(=O)C(O)C(O)C(O)C(O)CO)C(CC)OC
InChIInChI=1S/C22H45NO7/c1-4-6-7-8-9-10-11-12-13-14-15-23(18(5-2)30-3)22(29)21(28)20(27)19(26)17(25)16-24/h17-21,24-28H,4-16H2,1-3H3
InChIKeyUPHHPTBGJYSHJT-UHFFFAOYSA-N
XLogP1.55
TPSA130.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-methyl-N-octadecylhexanamide
CID 15143245
[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate
CID 118130603
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxydodecan-6-one
CID 163366048
1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
CID 87273636
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] butanoate
CID 118130604
(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxytetracosan-7-one
CID 141256889
(2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one
CID 175836941
(2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol
CID 101236123
1,2,3,4,5-pentahydroxyoctadecane-6,7-dione
CID 174280560

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-2,3,4,5,6-pentahydroxy-N-(1-methoxypropyl)hexanamide?
The IUPAC name of N-dodecyl-2,3,4,5,6-pentahydroxy-N-(1-methoxypropyl)hexanamide (CID 174737549) is N-dodecyl-2,3,4,5,6-pentahydroxy-N-(1-methoxypropyl)hexanamide.
What is the SMILES notation for N-dodecyl-2,3,4,5,6-pentahydroxy-N-(1-methoxypropyl)hexanamide?
The canonical SMILES for N-dodecyl-2,3,4,5,6-pentahydroxy-N-(1-methoxypropyl)hexanamide is CCCCCCCCCCCCN(C(=O)C(O)C(O)C(O)C(O)CO)C(CC)OC.
What is the InChIKey of N-dodecyl-2,3,4,5,6-pentahydroxy-N-(1-methoxypropyl)hexanamide?
The InChIKey is UPHHPTBGJYSHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO7/c1-4-6-7-8-9-10-11-12-13-14-15-23(18(5-2)30-3)22(29)21(28)20(27)19(26)17(25)16-24/h17-21,24-28H,4-16H2,1-3H3.
What are the key properties of N-dodecyl-2,3,4,5,6-pentahydroxy-N-(1-methoxypropyl)hexanamide?
N-dodecyl-2,3,4,5,6-pentahydroxy-N-(1-methoxypropyl)hexanamide has a molecular weight of 435.60 g/mol, XLogP of 1.55, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-2,3,4,5,6-pentahydroxy-N-(1-methoxypropyl)hexanamide is sourced from PubChem (CID 174737549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).