disodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide

C27H37FN7Na2+ — CID 165140298

IUPACdisodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide
SMILESC=C(NCc1ccccc1)C1CCCN1C.C=CCn1ncc([NH-])n1.CC(C)c1cccnc1F.[Na+].[Na+]
InChIInChI=1S/C14H20N2.C8H10FN.C5H7N4.2Na/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;1-6(2)7-4-3-5-10-8(7)9;1-2-3-9-7-4-5(6)8-9;;/h3-5,7-8,14-15H,1,6,9-11H2,2H3;3-6H,1-2H3;2,4H,1,3H2,(H-,6,8);;/q;;-1;2*+1
InChIKeySRYVITBTPNDEAI-UHFFFAOYSA-N
MW524.62 g/mol
LogP-0.12
Rot. Bonds7

About disodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide

disodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide (PubChem CID 165140298) has the molecular formula C27H37FN7Na2+ and a molecular weight of 524.62 g/mol. Its IUPAC name is disodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide.

Molecular Properties

Compound Namedisodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide
PubChem CID165140298
Molecular FormulaC27H37FN7Na2+
Molecular Weight524.62 g/mol
Exact Mass524.29
IUPAC Namedisodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide
SMILESC=C(NCc1ccccc1)C1CCCN1C.C=CCn1ncc([NH-])n1.CC(C)c1cccnc1F.[Na+].[Na+]
InChIInChI=1S/C14H20N2.C8H10FN.C5H7N4.2Na/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;1-6(2)7-4-3-5-10-8(7)9;1-2-3-9-7-4-5(6)8-9;;/h3-5,7-8,14-15H,1,6,9-11H2,2H3;3-6H,1-2H3;2,4H,1,3H2,(H-,6,8);;/q;;-1;2*+1
InChIKeySRYVITBTPNDEAI-UHFFFAOYSA-N
XLogP-0.12
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole
CID 165138389
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole
CID 171097468
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine
CID 171097473
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;4-ethenyl-1-prop-1-en-2-ylpiperidine;phenylmethanamine
CID 165139449
1-(1-aminoprop-2-enyl)pyrazol-4-amine;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;cumene
CID 165139633
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine
CID 165140642
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine
CID 171097527
sodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;5-prop-2-enyl-2H-quinolin-2-ide
CID 165139684
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;(5-prop-2-enyl-4H-pyrazol-3-yl)methanamine
CID 171097272
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluorophenyl)cyclopropan-1-amine;2-methylidene-3-prop-2-enyl-1H-benzimidazole
CID 171097366
1-(2-fluorophenyl)cyclopropan-1-amine;(1Z)-2-hydrazinylpenta-1,4-dien-1-amine;1-(1-methylpyrrolidin-2-yl)-N-(pyridin-3-ylmethyl)ethenamine
CID 165139211
(1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene
CID 165140773

Frequently Asked Questions

What is the IUPAC name of disodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide?
The IUPAC name of disodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide (CID 165140298) is disodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide.
What is the SMILES notation for disodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide?
The canonical SMILES for disodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide is C=C(NCc1ccccc1)C1CCCN1C.C=CCn1ncc([NH-])n1.CC(C)c1cccnc1F.[Na+].[Na+].
What is the InChIKey of disodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide?
The InChIKey is SRYVITBTPNDEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.C8H10FN.C5H7N4.2Na/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;1-6(2)7-4-3-5-10-8(7)9;1-2-3-9-7-4-5(6)8-9;;/h3-5,7-8,14-15H,1,6,9-11H2,2H3;3-6H,1-2H3;2,4H,1,3H2,(H-,6,8);;/q;;-1;2*+1.
What are the key properties of disodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide?
disodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide has a molecular weight of 524.62 g/mol, XLogP of -0.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide is sourced from PubChem (CID 165140298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).