sodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene

C27H36N3Na — CID 171097489

IUPACsodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene
SMILESC=C(N)CCC(=C)N1CCCC1C(=C)NCc1ccccc1.C[CH-]c1ccccc1.[Na+]
InChIInChI=1S/C19H27N3.C8H9.Na/c1-15(20)11-12-16(2)22-13-7-10-19(22)17(3)21-14-18-8-5-4-6-9-18;1-2-8-6-4-3-5-7-8;/h4-6,8-9,19,21H,1-3,7,10-14,20H2;2-7H,1H3;/q;-1;+1
InChIKeyLGQHHEMXDGXVKM-UHFFFAOYSA-N
MW425.60 g/mol
LogP2.78
Rot. Bonds9

About sodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene

sodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene (PubChem CID 171097489) has the molecular formula C27H36N3Na and a molecular weight of 425.60 g/mol. Its IUPAC name is sodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene.

Molecular Properties

Compound Namesodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene
PubChem CID171097489
Molecular FormulaC27H36N3Na
Molecular Weight425.60 g/mol
Exact Mass425.28
IUPAC Namesodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene
SMILESC=C(N)CCC(=C)N1CCCC1C(=C)NCc1ccccc1.C[CH-]c1ccccc1.[Na+]
InChIInChI=1S/C19H27N3.C8H9.Na/c1-15(20)11-12-16(2)22-13-7-10-19(22)17(3)21-14-18-8-5-4-6-9-18;1-2-8-6-4-3-5-7-8;/h4-6,8-9,19,21H,1-3,7,10-14,20H2;2-7H,1H3;/q;-1;+1
InChIKeyLGQHHEMXDGXVKM-UHFFFAOYSA-N
XLogP2.78
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze sodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline
CID 165140740
N-benzyl-1-[1-[3-(2H-pyrrol-5-yl)prop-1-en-2-yl]pyrrolidin-2-yl]ethenamine
CID 165140425
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
(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
1-N-benzyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 47085421
N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide
CID 107654638
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;4-ethenyl-1-prop-1-en-2-ylpiperidine;phenylmethanamine
CID 165139449
N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 66779045
2-(3-aminopropyl)-N-benzylpyrrolidine-1-carboxamide
CID 107654539
(2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468769

Frequently Asked Questions

What is the IUPAC name of sodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene?
The IUPAC name of sodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene (CID 171097489) is sodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene.
What is the SMILES notation for sodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene?
The canonical SMILES for sodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene is C=C(N)CCC(=C)N1CCCC1C(=C)NCc1ccccc1.C[CH-]c1ccccc1.[Na+].
What is the InChIKey of sodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene?
The InChIKey is LGQHHEMXDGXVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3.C8H9.Na/c1-15(20)11-12-16(2)22-13-7-10-19(22)17(3)21-14-18-8-5-4-6-9-18;1-2-8-6-4-3-5-7-8;/h4-6,8-9,19,21H,1-3,7,10-14,20H2;2-7H,1H3;/q;-1;+1.
What are the key properties of sodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene?
sodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene has a molecular weight of 425.60 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene is sourced from PubChem (CID 171097489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).