N-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine

C26H23N2+ — CID 170153859

IUPACN-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine
SMILESC=NC1C(C(=C)/C=C\C)C12c1cc(-c3ccccc3)ccc1-c1cccc[n+]12
InChIInChI=1S/C26H23N2/c1-4-10-18(2)24-25(27-3)26(24)22-17-20(19-11-6-5-7-12-19)14-15-21(22)23-13-8-9-16-28(23)26/h4-17,24-25H,2-3H2,1H3/q+1/b10-4-
InChIKeyXAEKCGRLINTIRI-WMZJFQQLSA-N
MW363.48 g/mol
LogP5.20
Rot. Bonds4

About N-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine

N-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine (PubChem CID 170153859) has the molecular formula C26H23N2+ and a molecular weight of 363.48 g/mol. Its IUPAC name is N-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine.

Molecular Properties

Compound NameN-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine
PubChem CID170153859
Molecular FormulaC26H23N2+
Molecular Weight363.48 g/mol
Exact Mass363.19
IUPAC NameN-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine
SMILESC=NC1C(C(=C)/C=C\C)C12c1cc(-c3ccccc3)ccc1-c1cccc[n+]12
InChIInChI=1S/C26H23N2/c1-4-10-18(2)24-25(27-3)26(24)22-17-20(19-11-6-5-7-12-19)14-15-21(22)23-13-8-9-16-28(23)26/h4-17,24-25H,2-3H2,1H3/q+1/b10-4-
InChIKeyXAEKCGRLINTIRI-WMZJFQQLSA-N
XLogP5.20
TPSA16.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.48
LogP ≤ 55.20
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]
CID 144925252
9-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-2-phenylfluorene
CID 167484417
2',7'-bis(4-methylphenyl)-2,7-diphenyl-9,9'-spirobi[fluorene];ethane
CID 91153599
10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium
CID 123442926
9,9-dimethyl-2-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]fluorene
CID 153369031
9-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-7,7-diphenylbenzo[c]fluorene
CID 144924595
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,6,12,12-tetramethyl-8-phenylindeno[1,2-b]fluorene
CID 143467691
2-(3,5-diphenylphenyl)-7-[4-[7-(3,5-diphenylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluorene
CID 58880913
2,7-bis(3,5-diphenylphenyl)-9,9-dimethylfluorene
CID 59217114
2-phenyl-9,9-dipropylfluorene
CID 154114384
2-[4-(3,5-diphenylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140831168
2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140757122

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine?
The IUPAC name of N-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine (CID 170153859) is N-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine.
What is the SMILES notation for N-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine?
The canonical SMILES for N-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine is C=NC1C(C(=C)/C=C\C)C12c1cc(-c3ccccc3)ccc1-c1cccc[n+]12.
What is the InChIKey of N-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine?
The InChIKey is XAEKCGRLINTIRI-WMZJFQQLSA-N. The full InChI is InChI=1S/C26H23N2/c1-4-10-18(2)24-25(27-3)26(24)22-17-20(19-11-6-5-7-12-19)14-15-21(22)23-13-8-9-16-28(23)26/h4-17,24-25H,2-3H2,1H3/q+1/b10-4-.
What are the key properties of N-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine?
N-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine has a molecular weight of 363.48 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine is sourced from PubChem (CID 170153859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).