N,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine

C21H44N3+ — CID 13127921

IUPACN,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine
SMILESCCCCN(CCCC)C(N(CCCC)CCCC)=[N+]1CCCC1
InChIInChI=1S/C21H44N3/c1-5-9-15-22(16-10-6-2)21(24-19-13-14-20-24)23(17-11-7-3)18-12-8-4/h5-20H2,1-4H3/q+1
InChIKeyNBUPDZZIADESOK-UHFFFAOYSA-N
MW338.60 g/mol
LogP4.95
Rot. Bonds12

About N,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine

N,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine (PubChem CID 13127921) has the molecular formula C21H44N3+ and a molecular weight of 338.60 g/mol. Its IUPAC name is N,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine.

Molecular Properties

Compound NameN,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine
PubChem CID13127921
Molecular FormulaC21H44N3+
Molecular Weight338.60 g/mol
Exact Mass338.35
IUPAC NameN,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine
SMILESCCCCN(CCCC)C(N(CCCC)CCCC)=[N+]1CCCC1
InChIInChI=1S/C21H44N3/c1-5-9-15-22(16-10-6-2)21(24-19-13-14-20-24)23(17-11-7-3)18-12-8-4/h5-20H2,1-4H3/q+1
InChIKeyNBUPDZZIADESOK-UHFFFAOYSA-N
XLogP4.95
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.60
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 91713167
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N-ethyl-N-[fluoro(piperidin-1-ium-1-ylidene)methyl]ethanamine
CID 138974986
1-octan-3-ylidenepyrrolidin-1-ium
CID 101429224
N,N-dibutylpropanethioamide
CID 45118577
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
bis(N,N-dibutylcarbamodithioate);nickel(2+)
CID 4523766
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374
N-(2-bromoethyl)-N-butylacetamide
CID 80659482
N,N-dibutyl-2-cyclopentylacetamide
CID 13315634
N-butyl-N-propylcyclopentanecarboxamide
CID 91693798
N,N-dibutylcarbamoyl chloride;hydrochloride
CID 141018315

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine?
The IUPAC name of N,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine (CID 13127921) is N,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine.
What is the SMILES notation for N,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine?
The canonical SMILES for N,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine is CCCCN(CCCC)C(N(CCCC)CCCC)=[N+]1CCCC1.
What is the InChIKey of N,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine?
The InChIKey is NBUPDZZIADESOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N3/c1-5-9-15-22(16-10-6-2)21(24-19-13-14-20-24)23(17-11-7-3)18-12-8-4/h5-20H2,1-4H3/q+1.
What are the key properties of N,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine?
N,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine has a molecular weight of 338.60 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine is sourced from PubChem (CID 13127921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).