1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride

C26H54ClNO2 — CID 173123753

IUPAC1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride
SMILESC=CCOC(CCCCCCCCCCCCCCC(C)C)CCNCC(C)O.Cl
InChIInChI=1S/C26H53NO2.ClH/c1-5-22-29-26(20-21-27-23-25(4)28)19-17-15-13-11-9-7-6-8-10-12-14-16-18-24(2)3;/h5,24-28H,1,6-23H2,2-4H3;1H
InChIKeyBPDPUCSYRMNDEQ-UHFFFAOYSA-N
MW448.18 g/mol
LogP7.46
Rot. Bonds23

About 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride

1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride (PubChem CID 173123753) has the molecular formula C26H54ClNO2 and a molecular weight of 448.18 g/mol. Its IUPAC name is 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride
PubChem CID173123753
Molecular FormulaC26H54ClNO2
Molecular Weight448.18 g/mol
Exact Mass447.38
IUPAC Name1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride
SMILESC=CCOC(CCCCCCCCCCCCCCC(C)C)CCNCC(C)O.Cl
InChIInChI=1S/C26H53NO2.ClH/c1-5-22-29-26(20-21-27-23-25(4)28)19-17-15-13-11-9-7-6-8-10-12-14-16-18-24(2)3;/h5,24-28H,1,6-23H2,2-4H3;1H
InChIKeyBPDPUCSYRMNDEQ-UHFFFAOYSA-N
XLogP7.46
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.18
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride (CID 173123753) is 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride is C=CCOC(CCCCCCCCCCCCCCC(C)C)CCNCC(C)O.Cl.
What is the InChIKey of 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride?
The InChIKey is BPDPUCSYRMNDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53NO2.ClH/c1-5-22-29-26(20-21-27-23-25(4)28)19-17-15-13-11-9-7-6-8-10-12-14-16-18-24(2)3;/h5,24-28H,1,6-23H2,2-4H3;1H.
What are the key properties of 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride?
1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride has a molecular weight of 448.18 g/mol, XLogP of 7.46, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 173123753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).