aziridine;octadecylcarbamic acid

C21H44N2O2 — CID 88639919

IUPACaziridine;octadecylcarbamic acid
SMILESC1CN1.CCCCCCCCCCCCCCCCCCNC(=O)O
InChIInChI=1S/C19H39NO2.C2H5N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19(21)22;1-2-3-1/h20H,2-18H2,1H3,(H,21,22);3H,1-2H2
InChIKeyXCYZABVJIKOSAF-UHFFFAOYSA-N
MW356.60 g/mol
LogP6.11
Rot. Bonds17

About aziridine;octadecylcarbamic acid

aziridine;octadecylcarbamic acid (PubChem CID 88639919) has the molecular formula C21H44N2O2 and a molecular weight of 356.60 g/mol. Its IUPAC name is aziridine;octadecylcarbamic acid.

Molecular Properties

Compound Nameaziridine;octadecylcarbamic acid
PubChem CID88639919
Molecular FormulaC21H44N2O2
Molecular Weight356.60 g/mol
Exact Mass356.34
IUPAC Nameaziridine;octadecylcarbamic acid
SMILESC1CN1.CCCCCCCCCCCCCCCCCCNC(=O)O
InChIInChI=1S/C19H39NO2.C2H5N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19(21)22;1-2-3-1/h20H,2-18H2,1H3,(H,21,22);3H,1-2H2
InChIKeyXCYZABVJIKOSAF-UHFFFAOYSA-N
XLogP6.11
TPSA71.27 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.60
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 3026651
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4-ethyl-N-octylpiperidine-4-carboxamide
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N-hexyl-2-methyl-2-piperazin-1-ylpropanamide
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5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate
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2-chloro-N-dotriacontylacetamide
CID 163206961
4-nonanoyloxybutylcarbamic acid
CID 57088848
4-decanoyloxybutylcarbamic acid
CID 57087634
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149

Frequently Asked Questions

What is the IUPAC name of aziridine;octadecylcarbamic acid?
The IUPAC name of aziridine;octadecylcarbamic acid (CID 88639919) is aziridine;octadecylcarbamic acid.
What is the SMILES notation for aziridine;octadecylcarbamic acid?
The canonical SMILES for aziridine;octadecylcarbamic acid is C1CN1.CCCCCCCCCCCCCCCCCCNC(=O)O.
What is the InChIKey of aziridine;octadecylcarbamic acid?
The InChIKey is XCYZABVJIKOSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2.C2H5N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19(21)22;1-2-3-1/h20H,2-18H2,1H3,(H,21,22);3H,1-2H2.
What are the key properties of aziridine;octadecylcarbamic acid?
aziridine;octadecylcarbamic acid has a molecular weight of 356.60 g/mol, XLogP of 6.11, 17 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aziridine;octadecylcarbamic acid is sourced from PubChem (CID 88639919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).