2-hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride

C26H54ClNO2 — CID 87630822

IUPAC2-hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride
SMILESC=CCOC(CCCCCCCCCCCCCCC(C)C)CC[NH2+]CC(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
LogP3.01
Rot. Bonds23

About 2-hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride

2-hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride (PubChem CID 87630822) has the molecular formula C26H54ClNO2 and a molecular weight of 448.18 g/mol. Its IUPAC name is 2-hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride.

Molecular Properties

Compound Name2-hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride
PubChem CID87630822
Molecular FormulaC26H54ClNO2
Molecular Weight448.18 g/mol
Exact Mass447.38
IUPAC Name2-hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride
SMILESC=CCOC(CCCCCCCCCCCCCCC(C)C)CC[NH2+]CC(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
XLogP3.01
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.18
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-Hydroxy-18-methylnonadecyl)-(3-prop-2-enoxypropyl)azanium acetate
CID 88264092
2-Hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride
CID 139770185
2-Hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride
CID 139770187
1-[(18-Methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride
CID 173123753
Acetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol
CID 173295975
1-[(18-Methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol
CID 87630823
18-Methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol
CID 88264093
1-[[16-Methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol
CID 139770186
1-[(12-Methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol
CID 139770188

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride?
The IUPAC name of 2-hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride (CID 87630822) is 2-hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride.
What is the SMILES notation for 2-hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride?
The canonical SMILES for 2-hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride is C=CCOC(CCCCCCCCCCCCCCC(C)C)CC[NH2+]CC(C)O.[Cl-].
What is the InChIKey of 2-hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride?
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 2-hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride?
2-hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride has a molecular weight of 448.18 g/mol, XLogP of 3.01, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride is sourced from PubChem (CID 87630822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).