2-chloroethyl-diethyl-(3-isothiocyanatopropyl)azanium;2-chloroethyl trifluoromethanesulfonate;N,N-diethyl-3-isothiocyanatopropan-1-amine

C21H40Cl2F3N4O3S3+ — CID 157457569

IUPAC2-chloroethyl-diethyl-(3-isothiocyanatopropyl)azanium;2-chloroethyl trifluoromethanesulfonate;N,N-diethyl-3-isothiocyanatopropan-1-amine
SMILESCCN(CC)CCCN=C=S.CC[N+](CC)(CCCl)CCCN=C=S.O=S(=O)(OCCCl)C(F)(F)F
InChIInChI=1S/C10H20ClN2S.C8H16N2S.C3H4ClF3O3S/c1-3-13(4-2,9-6-11)8-5-7-12-10-14;1-3-10(4-2)7-5-6-9-8-11;4-1-2-10-11(8,9)3(5,6)7/h3-9H2,1-2H3;3-7H2,1-2H3;1-2H2/q+1;;
InChIKeyMZRPHNBCSAUTHV-UHFFFAOYSA-N
MW620.68 g/mol
LogP5.49
Rot. Bonds17

About 2-chloroethyl-diethyl-(3-isothiocyanatopropyl)azanium;2-chloroethyl trifluoromethanesulfonate;N,N-diethyl-3-isothiocyanatopropan-1-amine

2-chloroethyl-diethyl-(3-isothiocyanatopropyl)azanium;2-chloroethyl trifluoromethanesulfonate;N,N-diethyl-3-isothiocyanatopropan-1-amine (PubChem CID 157457569) has the molecular formula C21H40Cl2F3N4O3S3+ and a molecular weight of 620.68 g/mol. Its IUPAC name is 2-chloroethyl-diethyl-(3-isothiocyanatopropyl)azanium;2-chloroethyl trifluoromethanesulfonate;N,N-diethyl-3-isothiocyanatopropan-1-amine.

Molecular Properties

Compound Name2-chloroethyl-diethyl-(3-isothiocyanatopropyl)azanium;2-chloroethyl trifluoromethanesulfonate;N,N-diethyl-3-isothiocyanatopropan-1-amine
PubChem CID157457569
Molecular FormulaC21H40Cl2F3N4O3S3+
Molecular Weight620.68 g/mol
Exact Mass619.16
IUPAC Name2-chloroethyl-diethyl-(3-isothiocyanatopropyl)azanium;2-chloroethyl trifluoromethanesulfonate;N,N-diethyl-3-isothiocyanatopropan-1-amine
SMILESCCN(CC)CCCN=C=S.CC[N+](CC)(CCCl)CCCN=C=S.O=S(=O)(OCCCl)C(F)(F)F
InChIInChI=1S/C10H20ClN2S.C8H16N2S.C3H4ClF3O3S/c1-3-13(4-2,9-6-11)8-5-7-12-10-14;1-3-10(4-2)7-5-6-9-8-11;4-1-2-10-11(8,9)3(5,6)7/h3-9H2,1-2H3;3-7H2,1-2H3;1-2H2/q+1;;
InChIKeyMZRPHNBCSAUTHV-UHFFFAOYSA-N
XLogP5.49
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

diethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate
CID 161228539
3-methylsulfanylpropyl trifluoromethanesulfonate
CID 131111919
6-(diethylamino)hexyl-diethyl-hexylazanium
CID 10960194
pent-2-ynyl trifluoromethanesulfonate
CID 23149712
2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate
CID 11081630
3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride
CID 17365655
2-propoxyethyl trifluoromethanesulfonate
CID 106509992
5-bromopentyl trifluoromethanesulfonate
CID 24975322
N,N-diethyl-2-(trifluoromethylsulfonyl)ethanamine
CID 165346498
3-aminopropyl trifluoromethanesulfonate
CID 129180621
6-isothiocyanatohexyl propanoate
CID 144983698
2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate
CID 161284822

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl-diethyl-(3-isothiocyanatopropyl)azanium;2-chloroethyl trifluoromethanesulfonate;N,N-diethyl-3-isothiocyanatopropan-1-amine?
The IUPAC name of 2-chloroethyl-diethyl-(3-isothiocyanatopropyl)azanium;2-chloroethyl trifluoromethanesulfonate;N,N-diethyl-3-isothiocyanatopropan-1-amine (CID 157457569) is 2-chloroethyl-diethyl-(3-isothiocyanatopropyl)azanium;2-chloroethyl trifluoromethanesulfonate;N,N-diethyl-3-isothiocyanatopropan-1-amine.
What is the SMILES notation for 2-chloroethyl-diethyl-(3-isothiocyanatopropyl)azanium;2-chloroethyl trifluoromethanesulfonate;N,N-diethyl-3-isothiocyanatopropan-1-amine?
The canonical SMILES for 2-chloroethyl-diethyl-(3-isothiocyanatopropyl)azanium;2-chloroethyl trifluoromethanesulfonate;N,N-diethyl-3-isothiocyanatopropan-1-amine is CCN(CC)CCCN=C=S.CC[N+](CC)(CCCl)CCCN=C=S.O=S(=O)(OCCCl)C(F)(F)F.
What is the InChIKey of 2-chloroethyl-diethyl-(3-isothiocyanatopropyl)azanium;2-chloroethyl trifluoromethanesulfonate;N,N-diethyl-3-isothiocyanatopropan-1-amine?
The InChIKey is MZRPHNBCSAUTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClN2S.C8H16N2S.C3H4ClF3O3S/c1-3-13(4-2,9-6-11)8-5-7-12-10-14;1-3-10(4-2)7-5-6-9-8-11;4-1-2-10-11(8,9)3(5,6)7/h3-9H2,1-2H3;3-7H2,1-2H3;1-2H2/q+1;;.
What are the key properties of 2-chloroethyl-diethyl-(3-isothiocyanatopropyl)azanium;2-chloroethyl trifluoromethanesulfonate;N,N-diethyl-3-isothiocyanatopropan-1-amine?
2-chloroethyl-diethyl-(3-isothiocyanatopropyl)azanium;2-chloroethyl trifluoromethanesulfonate;N,N-diethyl-3-isothiocyanatopropan-1-amine has a molecular weight of 620.68 g/mol, XLogP of 5.49, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl-diethyl-(3-isothiocyanatopropyl)azanium;2-chloroethyl trifluoromethanesulfonate;N,N-diethyl-3-isothiocyanatopropan-1-amine is sourced from PubChem (CID 157457569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).