5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium

C21H37N4+ — CID 123353382

IUPAC5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium
SMILESC=NC(=C1C=CC=CN1C(C)CC)/C(C)=N/CCCCC[N+](C)(C)C
InChIInChI=1S/C21H37N4/c1-8-18(2)24-16-12-10-14-20(24)21(22-4)19(3)23-15-11-9-13-17-25(5,6)7/h10,12,14,16,18H,4,8-9,11,13,15,17H2,1-3,5-7H3/q+1/b21-20?,23-19+
InChIKeyYDPKZPZQBLWRRH-DJFICNOQSA-N
MW345.56 g/mol
LogP4.42
Rot. Bonds10

About 5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium

5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium (PubChem CID 123353382) has the molecular formula C21H37N4+ and a molecular weight of 345.56 g/mol. Its IUPAC name is 5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium.

Molecular Properties

Compound Name5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium
PubChem CID123353382
Molecular FormulaC21H37N4+
Molecular Weight345.56 g/mol
Exact Mass345.30
IUPAC Name5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium
SMILESC=NC(=C1C=CC=CN1C(C)CC)/C(C)=N/CCCCC[N+](C)(C)C
InChIInChI=1S/C21H37N4/c1-8-18(2)24-16-12-10-14-20(24)21(22-4)19(3)23-15-11-9-13-17-25(5,6)7/h10,12,14,16,18H,4,8-9,11,13,15,17H2,1-3,5-7H3/q+1/b21-20?,23-19+
InChIKeyYDPKZPZQBLWRRH-DJFICNOQSA-N
XLogP4.42
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.56
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium with MolForge

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Related Compounds

N-[[(E)-[(1Z,4E)-1-[6-ethenyl-5-[(Z)-prop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]-4-(ethyliminomethyl)-1,5-bis(methylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]-N-methylethanamine
CID 143514798
(Z)-8-ethenylimino-N-[(2E)-2-ethylidene-3-methylidenepentyl]-N-[(3E)-5-methylhexa-1,3-dien-3-yl]non-6-en-2-amine
CID 156487774
N-[(1Z,3E)-2-ethenyl-3-(propan-2-ylideneamino)hexa-1,3,5-trienyl]-N-methyl-1-prop-1-en-2-ylpiperidin-4-amine
CID 169940144
ethane;N-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine
CID 177055260
ethyl-[1-[6-(N-ethyl-C-methylcarbonimidoyl)pyridin-1-id-2-ylidene]ethyl]-methylideneazanium
CID 140956930
N-[(2S)-pentan-2-yl]-N-[(3Z)-4-(propan-2-ylideneamino)hexa-1,3-dien-2-yl]cyclohexanamine
CID 177055261
propan-2-yl-[(1Z)-2,2,2-trideuterio-1-[1-methyl-6-[N-propan-2-yl-C-(trideuteriomethyl)carbonimidoyl]-2-pyridinylidene]ethyl]azanide
CID 177442783

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium?
The IUPAC name of 5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium (CID 123353382) is 5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium.
What is the SMILES notation for 5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium?
The canonical SMILES for 5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium is C=NC(=C1C=CC=CN1C(C)CC)/C(C)=N/CCCCC[N+](C)(C)C.
What is the InChIKey of 5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium?
The InChIKey is YDPKZPZQBLWRRH-DJFICNOQSA-N. The full InChI is InChI=1S/C21H37N4/c1-8-18(2)24-16-12-10-14-20(24)21(22-4)19(3)23-15-11-9-13-17-25(5,6)7/h10,12,14,16,18H,4,8-9,11,13,15,17H2,1-3,5-7H3/q+1/b21-20?,23-19+.
What are the key properties of 5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium?
5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium has a molecular weight of 345.56 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(1-butan-2-yl-2-pyridinylidene)-1-(methylideneamino)propan-2-ylidene]amino]pentyl-trimethylazanium is sourced from PubChem (CID 123353382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).