[(3S,4S,5S)-5-hydroxy-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-4-yl]azanium

C21H18NO+ — CID 58743321

IUPAC[(3S,4S,5S)-5-hydroxy-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-4-yl]azanium
SMILESC=C=C=C=C=C=C=C=C=C=C=C=C=C=C[C@H](O)[C@@H]([NH3+])[C@@H](C)CC
InChIInChI=1S/C21H17NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(22)19(3)5-2/h18-21,23H,1,5,22H2,2-3H3/p+1/t19-,20-,21-/m0/s1
InChIKeyFJFITFPBRSZWEX-ACRUOGEOSA-O
MW300.38 g/mol
LogP2.21
Rot. Bonds4

About [(3S,4S,5S)-5-hydroxy-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-4-yl]azanium

[(3S,4S,5S)-5-hydroxy-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-4-yl]azanium (PubChem CID 58743321) has the molecular formula C21H18NO+ and a molecular weight of 300.38 g/mol. Its IUPAC name is [(3S,4S,5S)-5-hydroxy-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-4-yl]azanium.

Molecular Properties

Compound Name[(3S,4S,5S)-5-hydroxy-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-4-yl]azanium
PubChem CID58743321
Molecular FormulaC21H18NO+
Molecular Weight300.38 g/mol
Exact Mass300.14
IUPAC Name[(3S,4S,5S)-5-hydroxy-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-4-yl]azanium
SMILESC=C=C=C=C=C=C=C=C=C=C=C=C=C=C[C@H](O)[C@@H]([NH3+])[C@@H](C)CC
InChIInChI=1S/C21H17NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(22)19(3)5-2/h18-21,23H,1,5,22H2,2-3H3/p+1/t19-,20-,21-/m0/s1
InChIKeyFJFITFPBRSZWEX-ACRUOGEOSA-O
XLogP2.21
TPSA47.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-5-hydroxy-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-4-yl]azanium?
The IUPAC name of [(3S,4S,5S)-5-hydroxy-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-4-yl]azanium (CID 58743321) is [(3S,4S,5S)-5-hydroxy-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-4-yl]azanium.
What is the SMILES notation for [(3S,4S,5S)-5-hydroxy-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-4-yl]azanium?
The canonical SMILES for [(3S,4S,5S)-5-hydroxy-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-4-yl]azanium is C=C=C=C=C=C=C=C=C=C=C=C=C=C=C[C@H](O)[C@@H]([NH3+])[C@@H](C)CC.
What is the InChIKey of [(3S,4S,5S)-5-hydroxy-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-4-yl]azanium?
The InChIKey is FJFITFPBRSZWEX-ACRUOGEOSA-O. The full InChI is InChI=1S/C21H17NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(22)19(3)5-2/h18-21,23H,1,5,22H2,2-3H3/p+1/t19-,20-,21-/m0/s1.
What are the key properties of [(3S,4S,5S)-5-hydroxy-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-4-yl]azanium?
[(3S,4S,5S)-5-hydroxy-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-4-yl]azanium has a molecular weight of 300.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-5-hydroxy-3-methylicosa-6,7,8,9,10,11,12,13,14,15,16,17,18,19-tetradecaen-4-yl]azanium is sourced from PubChem (CID 58743321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).