azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene

C27H50ClN — CID 70233090

IUPACazane;1-(2-chloropropan-2-yl)-2-octadecylbenzene
SMILESCCCCCCCCCCCCCCCCCCc1ccccc1C(C)(C)Cl.N
InChIInChI=1S/C27H47Cl.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24-26(25)27(2,3)28;/h20-21,23-24H,4-19,22H2,1-3H3;1H3
InChIKeyUEMCCCNXEVDMGD-UHFFFAOYSA-N
MW424.16 g/mol
LogP10.13
Rot. Bonds18

About azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene

azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene (PubChem CID 70233090) has the molecular formula C27H50ClN and a molecular weight of 424.16 g/mol. Its IUPAC name is azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene.

Molecular Properties

Compound Nameazane;1-(2-chloropropan-2-yl)-2-octadecylbenzene
PubChem CID70233090
Molecular FormulaC27H50ClN
Molecular Weight424.16 g/mol
Exact Mass423.36
IUPAC Nameazane;1-(2-chloropropan-2-yl)-2-octadecylbenzene
SMILESCCCCCCCCCCCCCCCCCCc1ccccc1C(C)(C)Cl.N
InChIInChI=1S/C27H47Cl.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24-26(25)27(2,3)28;/h20-21,23-24H,4-19,22H2,1-3H3;1H3
InChIKeyUEMCCCNXEVDMGD-UHFFFAOYSA-N
XLogP10.13
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.16
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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CID 22556238
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1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006
1-(2-bromopropan-2-yl)-2-tetradecylbenzene
CID 141042240
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2-(2-dodecylphenyl)propan-2-ylphosphane;hydrochloride
CID 173357060
1-(1,1-difluoroethyl)-2-pentylbenzene
CID 143129325
12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol
CID 171616614
2-(2-docosylphenyl)tetracosan-2-amine
CID 89487184
sodium;2-(2-dodecylphenyl)propan-2-amine;hydride;hydrochloride
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CID 53438584

Frequently Asked Questions

What is the IUPAC name of azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene?
The IUPAC name of azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene (CID 70233090) is azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene.
What is the SMILES notation for azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene?
The canonical SMILES for azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene is CCCCCCCCCCCCCCCCCCc1ccccc1C(C)(C)Cl.N.
What is the InChIKey of azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene?
The InChIKey is UEMCCCNXEVDMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47Cl.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24-26(25)27(2,3)28;/h20-21,23-24H,4-19,22H2,1-3H3;1H3.
What are the key properties of azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene?
azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene has a molecular weight of 424.16 g/mol, XLogP of 10.13, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene is sourced from PubChem (CID 70233090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).