3-[(2-hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride

C27H54ClNO3 — CID 173342781

IUPAC3-[(2-hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride
SMILESC=C(C)C(=O)OCCCNCC(O)CCCCCCCCCCCCCCCC(C)C.Cl
InChIInChI=1S/C27H53NO3.ClH/c1-24(2)19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-26(29)23-28-21-18-22-31-27(30)25(3)4;/h24,26,28-29H,3,5-23H2,1-2,4H3;1H
InChIKeyQGGSLVPBKWIRBK-UHFFFAOYSA-N
MW476.19 g/mol
LogP7.38
Rot. Bonds23

About 3-[(2-hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride

3-[(2-hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride (PubChem CID 173342781) has the molecular formula C27H54ClNO3 and a molecular weight of 476.19 g/mol. Its IUPAC name is 3-[(2-hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride.

Molecular Properties

Compound Name3-[(2-hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride
PubChem CID173342781
Molecular FormulaC27H54ClNO3
Molecular Weight476.19 g/mol
Exact Mass475.38
IUPAC Name3-[(2-hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride
SMILESC=C(C)C(=O)OCCCNCC(O)CCCCCCCCCCCCCCCC(C)C.Cl
InChIInChI=1S/C27H53NO3.ClH/c1-24(2)19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-26(29)23-28-21-18-22-31-27(30)25(3)4;/h24,26,28-29H,3,5-23H2,1-2,4H3;1H
InChIKeyQGGSLVPBKWIRBK-UHFFFAOYSA-N
XLogP7.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.19
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride?
The IUPAC name of 3-[(2-hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride (CID 173342781) is 3-[(2-hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride.
What is the SMILES notation for 3-[(2-hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride?
The canonical SMILES for 3-[(2-hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride is C=C(C)C(=O)OCCCNCC(O)CCCCCCCCCCCCCCCC(C)C.Cl.
What is the InChIKey of 3-[(2-hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride?
The InChIKey is QGGSLVPBKWIRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO3.ClH/c1-24(2)19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-26(29)23-28-21-18-22-31-27(30)25(3)4;/h24,26,28-29H,3,5-23H2,1-2,4H3;1H.
What are the key properties of 3-[(2-hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride?
3-[(2-hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride has a molecular weight of 476.19 g/mol, XLogP of 7.38, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride is sourced from PubChem (CID 173342781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).