azane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate

C37H62ClNO3 — CID 70302421

IUPACazane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate
SMILESCCCCCCCCCCCCCCCCCCc1c(CCl)ccc(C)c1C.CCCOC(=O)c1ccc(O)cc1.N
InChIInChI=1S/C27H47Cl.C10H12O3.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-25(3)24(2)21-22-26(27)23-28;1-2-7-13-10(12)8-3-5-9(11)6-4-8;/h21-22H,4-20,23H2,1-3H3;3-6,11H,2,7H2,1H3;1H3
InChIKeyBJTLQSMKNBZJHV-UHFFFAOYSA-N
MW604.36 g/mol
LogP11.97
Rot. Bonds21

About azane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate

azane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate (PubChem CID 70302421) has the molecular formula C37H62ClNO3 and a molecular weight of 604.36 g/mol. Its IUPAC name is azane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate.

Molecular Properties

Compound Nameazane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate
PubChem CID70302421
Molecular FormulaC37H62ClNO3
Molecular Weight604.36 g/mol
Exact Mass603.44
IUPAC Nameazane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate
SMILESCCCCCCCCCCCCCCCCCCc1c(CCl)ccc(C)c1C.CCCOC(=O)c1ccc(O)cc1.N
InChIInChI=1S/C27H47Cl.C10H12O3.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-25(3)24(2)21-22-26(27)23-28;1-2-7-13-10(12)8-3-5-9(11)6-4-8;/h21-22H,4-20,23H2,1-3H3;3-6,11H,2,7H2,1H3;1H3
InChIKeyBJTLQSMKNBZJHV-UHFFFAOYSA-N
XLogP11.97
TPSA81.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.36
LogP ≤ 511.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene
CID 66778817
2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631984
2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631965
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
propyl 4-hydroxybenzoate
CID 66683808
butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 118197225
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
butane;docosyl 4-hydroxybenzoate
CID 175271638
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate
CID 91716173
azane;(3,4-dimethyl-2-octylphenyl)methanol
CID 67252247

Frequently Asked Questions

What is the IUPAC name of azane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate?
The IUPAC name of azane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate (CID 70302421) is azane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate.
What is the SMILES notation for azane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate?
The canonical SMILES for azane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate is CCCCCCCCCCCCCCCCCCc1c(CCl)ccc(C)c1C.CCCOC(=O)c1ccc(O)cc1.N.
What is the InChIKey of azane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate?
The InChIKey is BJTLQSMKNBZJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47Cl.C10H12O3.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-25(3)24(2)21-22-26(27)23-28;1-2-7-13-10(12)8-3-5-9(11)6-4-8;/h21-22H,4-20,23H2,1-3H3;3-6,11H,2,7H2,1H3;1H3.
What are the key properties of azane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate?
azane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate has a molecular weight of 604.36 g/mol, XLogP of 11.97, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate is sourced from PubChem (CID 70302421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).