1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine

C26H29N — CID 126513612

IUPAC1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine
SMILESC=C/C=C\C1=C(C)C2(C(C=C)=C1C)C(C=C)=C(/C=N/C)C(C)=C2/C=C\C=C
InChIInChI=1S/C26H29N/c1-9-13-15-21-18(5)23(11-3)26(20(21)7)24(12-4)22(17-27-8)19(6)25(26)16-14-10-2/h9-17H,1-4H2,5-8H3/b15-13-,16-14-,27-17+
InChIKeyDEXQAANBHVTRQO-ITGSXOAUSA-N
MW355.53 g/mol
LogP6.80
Rot. Bonds7

About 1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine

1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine (PubChem CID 126513612) has the molecular formula C26H29N and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine
PubChem CID126513612
Molecular FormulaC26H29N
Molecular Weight355.53 g/mol
Exact Mass355.23
IUPAC Name1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine
SMILESC=C/C=C\C1=C(C)C2(C(C=C)=C1C)C(C=C)=C(/C=N/C)C(C)=C2/C=C\C=C
InChIInChI=1S/C26H29N/c1-9-13-15-21-18(5)23(11-3)26(20(21)7)24(12-4)22(17-27-8)19(6)25(26)16-14-10-2/h9-17H,1-4H2,5-8H3/b15-13-,16-14-,27-17+
InChIKeyDEXQAANBHVTRQO-ITGSXOAUSA-N
XLogP6.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine?
The IUPAC name of 1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine (CID 126513612) is 1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine.
What is the SMILES notation for 1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine?
The canonical SMILES for 1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine is C=C/C=C\C1=C(C)C2(C(C=C)=C1C)C(C=C)=C(/C=N/C)C(C)=C2/C=C\C=C.
What is the InChIKey of 1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine?
The InChIKey is DEXQAANBHVTRQO-ITGSXOAUSA-N. The full InChI is InChI=1S/C26H29N/c1-9-13-15-21-18(5)23(11-3)26(20(21)7)24(12-4)22(17-27-8)19(6)25(26)16-14-10-2/h9-17H,1-4H2,5-8H3/b15-13-,16-14-,27-17+.
What are the key properties of 1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine?
1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine has a molecular weight of 355.53 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine is sourced from PubChem (CID 126513612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).