5-tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium

C23H40N+ — CID 123448283

IUPAC5-tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium
SMILESC=CC(=C)C(CC)C(C)(CC)/[N+](C)=C(\C)C=CC(=CC)C(C)(C)C
InChIInChI=1S/C23H40N/c1-12-18(5)21(14-3)23(10,15-4)24(11)19(6)16-17-20(13-2)22(7,8)9/h12-13,16-17,21H,1,5,14-15H2,2-4,6-11H3/q+1/b17-16?,20-13?,24-19+
InChIKeyYGZVFJAPFRWXBN-XERPEKQMSA-N
MW330.58 g/mol
LogP6.58
Rot. Bonds8

About 5-tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium

5-tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium (PubChem CID 123448283) has the molecular formula C23H40N+ and a molecular weight of 330.58 g/mol. Its IUPAC name is 5-tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium.

Molecular Properties

Compound Name5-tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium
PubChem CID123448283
Molecular FormulaC23H40N+
Molecular Weight330.58 g/mol
Exact Mass330.32
IUPAC Name5-tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium
SMILESC=CC(=C)C(CC)C(C)(CC)/[N+](C)=C(\C)C=CC(=CC)C(C)(C)C
InChIInChI=1S/C23H40N/c1-12-18(5)21(14-3)23(10,15-4)24(11)19(6)16-17-20(13-2)22(7,8)9/h12-13,16-17,21H,1,5,14-15H2,2-4,6-11H3/q+1/b17-16?,20-13?,24-19+
InChIKeyYGZVFJAPFRWXBN-XERPEKQMSA-N
XLogP6.58
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.58
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,3-Diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene
CID 123158765
(3-Ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium
CID 123423893
6-But-1-en-2-yl-1,2,2,3,3,4-hexamethyl-5-prop-1-enylpyridin-1-ium
CID 123681175
6-Ethenyl-1,2,2,3,3,4-hexamethyl-5-prop-1-enylpyridin-1-ium
CID 123781108
ethane;(3E)-4-ethenyl-3,5,5,7,7-pentamethylocta-1,3-diene;N,N,2,4-tetramethylpentan-2-amine
CID 142061879
N-[(5E)-4-ethyl-3,4,5-trimethylocta-5,7-dien-3-yl]propan-2-imine
CID 155330624

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium?
The IUPAC name of 5-tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium (CID 123448283) is 5-tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium.
What is the SMILES notation for 5-tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium?
The canonical SMILES for 5-tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium is C=CC(=C)C(CC)C(C)(CC)/[N+](C)=C(\C)C=CC(=CC)C(C)(C)C.
What is the InChIKey of 5-tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium?
The InChIKey is YGZVFJAPFRWXBN-XERPEKQMSA-N. The full InChI is InChI=1S/C23H40N/c1-12-18(5)21(14-3)23(10,15-4)24(11)19(6)16-17-20(13-2)22(7,8)9/h12-13,16-17,21H,1,5,14-15H2,2-4,6-11H3/q+1/b17-16?,20-13?,24-19+.
What are the key properties of 5-tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium?
5-tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium has a molecular weight of 330.58 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium is sourced from PubChem (CID 123448283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).