methyl-[2-[(1E)-4-methyl-1-thiophen-2-ylhepta-1,6-dien-4-yl]phenyl]azanium

C19H24NS+ — CID 143792813

IUPACmethyl-[2-[(1E)-4-methyl-1-thiophen-2-ylhepta-1,6-dien-4-yl]phenyl]azanium
SMILESC=CCC(C)(C/C=C/c1cccs1)c1ccccc1[NH2+]C
InChIInChI=1S/C19H23NS/c1-4-13-19(2,14-7-9-16-10-8-15-21-16)17-11-5-6-12-18(17)20-3/h4-12,15,20H,1,13-14H2,2-3H3/p+1/b9-7+
InChIKeyMNVNKFAMKQMTAP-VQHVLOKHSA-O
MW298.48 g/mol
LogP4.51
Rot. Bonds7

About methyl-[2-[(1E)-4-methyl-1-thiophen-2-ylhepta-1,6-dien-4-yl]phenyl]azanium

methyl-[2-[(1E)-4-methyl-1-thiophen-2-ylhepta-1,6-dien-4-yl]phenyl]azanium (PubChem CID 143792813) has the molecular formula C19H24NS+ and a molecular weight of 298.48 g/mol. Its IUPAC name is methyl-[2-[(1E)-4-methyl-1-thiophen-2-ylhepta-1,6-dien-4-yl]phenyl]azanium.

Molecular Properties

Compound Namemethyl-[2-[(1E)-4-methyl-1-thiophen-2-ylhepta-1,6-dien-4-yl]phenyl]azanium
PubChem CID143792813
Molecular FormulaC19H24NS+
Molecular Weight298.48 g/mol
Exact Mass298.16
IUPAC Namemethyl-[2-[(1E)-4-methyl-1-thiophen-2-ylhepta-1,6-dien-4-yl]phenyl]azanium
SMILESC=CCC(C)(C/C=C/c1cccs1)c1ccccc1[NH2+]C
InChIInChI=1S/C19H23NS/c1-4-13-19(2,14-7-9-16-10-8-15-21-16)17-11-5-6-12-18(17)20-3/h4-12,15,20H,1,13-14H2,2-3H3/p+1/b9-7+
InChIKeyMNVNKFAMKQMTAP-VQHVLOKHSA-O
XLogP4.51
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[2-[(1E)-4-methyl-1-thiophen-2-ylhepta-1,6-dien-4-yl]phenyl]azanium?
The IUPAC name of methyl-[2-[(1E)-4-methyl-1-thiophen-2-ylhepta-1,6-dien-4-yl]phenyl]azanium (CID 143792813) is methyl-[2-[(1E)-4-methyl-1-thiophen-2-ylhepta-1,6-dien-4-yl]phenyl]azanium.
What is the SMILES notation for methyl-[2-[(1E)-4-methyl-1-thiophen-2-ylhepta-1,6-dien-4-yl]phenyl]azanium?
The canonical SMILES for methyl-[2-[(1E)-4-methyl-1-thiophen-2-ylhepta-1,6-dien-4-yl]phenyl]azanium is C=CCC(C)(C/C=C/c1cccs1)c1ccccc1[NH2+]C.
What is the InChIKey of methyl-[2-[(1E)-4-methyl-1-thiophen-2-ylhepta-1,6-dien-4-yl]phenyl]azanium?
The InChIKey is MNVNKFAMKQMTAP-VQHVLOKHSA-O. The full InChI is InChI=1S/C19H23NS/c1-4-13-19(2,14-7-9-16-10-8-15-21-16)17-11-5-6-12-18(17)20-3/h4-12,15,20H,1,13-14H2,2-3H3/p+1/b9-7+.
What are the key properties of methyl-[2-[(1E)-4-methyl-1-thiophen-2-ylhepta-1,6-dien-4-yl]phenyl]azanium?
methyl-[2-[(1E)-4-methyl-1-thiophen-2-ylhepta-1,6-dien-4-yl]phenyl]azanium has a molecular weight of 298.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[(1E)-4-methyl-1-thiophen-2-ylhepta-1,6-dien-4-yl]phenyl]azanium is sourced from PubChem (CID 143792813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).