N-[(2Z,3E,5Z)-7-imino-2-[(E)-3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)but-2-enylidene]-7-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienyl]-4,4a-dihydronaphthalen-1-amine

C44H53N3 — CID 88933653

IUPACN-[(2Z,3E,5Z)-7-imino-2-[(E)-3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)but-2-enylidene]-7-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienyl]-4,4a-dihydronaphthalen-1-amine
SMILES[H]/N=C(/C=C\C=C\C(=C\C=C(/C)C1=c2ccccc2=C(C(C=C)CCCCC)CC1)CNC1=C2C=CC=CC2CC=C1)C1C=CNCC1
InChIInChI=1S/C44H53N3/c1-4-6-7-16-35(5-2)39-27-26-38(41-20-11-12-21-42(39)41)33(3)24-25-34(15-8-13-22-43(45)37-28-30-46-31-29-37)32-47-44-23-14-18-36-17-9-10-19-40(36)44/h5,8-15,17,19-25,28,30,35-37,45-47H,2,4,6-7,16,18,26-27,29,31-32H2,1,3H3/b15-8+,22-13-,33-24+,34-25-,45-43-
InChIKeyVKRCTEQMDFKUER-XNCHINMHSA-N
MW623.93 g/mol
LogP8.84
Rot. Bonds15

About N-[(2Z,3E,5Z)-7-imino-2-[(E)-3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)but-2-enylidene]-7-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienyl]-4,4a-dihydronaphthalen-1-amine

N-[(2Z,3E,5Z)-7-imino-2-[(E)-3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)but-2-enylidene]-7-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienyl]-4,4a-dihydronaphthalen-1-amine (PubChem CID 88933653) has the molecular formula C44H53N3 and a molecular weight of 623.93 g/mol. Its IUPAC name is N-[(2Z,3E,5Z)-7-imino-2-[(E)-3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)but-2-enylidene]-7-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienyl]-4,4a-dihydronaphthalen-1-amine.

Molecular Properties

Compound NameN-[(2Z,3E,5Z)-7-imino-2-[(E)-3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)but-2-enylidene]-7-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienyl]-4,4a-dihydronaphthalen-1-amine
PubChem CID88933653
Molecular FormulaC44H53N3
Molecular Weight623.93 g/mol
Exact Mass623.42
IUPAC NameN-[(2Z,3E,5Z)-7-imino-2-[(E)-3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)but-2-enylidene]-7-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienyl]-4,4a-dihydronaphthalen-1-amine
SMILES[H]/N=C(/C=C\C=C\C(=C\C=C(/C)C1=c2ccccc2=C(C(C=C)CCCCC)CC1)CNC1=C2C=CC=CC2CC=C1)C1C=CNCC1
InChIInChI=1S/C44H53N3/c1-4-6-7-16-35(5-2)39-27-26-38(41-20-11-12-21-42(39)41)33(3)24-25-34(15-8-13-22-43(45)37-28-30-46-31-29-37)32-47-44-23-14-18-36-17-9-10-19-40(36)44/h5,8-15,17,19-25,28,30,35-37,45-47H,2,4,6-7,16,18,26-27,29,31-32H2,1,3H3/b15-8+,22-13-,33-24+,34-25-,45-43-
InChIKeyVKRCTEQMDFKUER-XNCHINMHSA-N
XLogP8.84
TPSA47.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.93
LogP ≤ 58.84
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,3E,5Z)-7-imino-2-[(E)-3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)but-2-enylidene]-7-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienyl]-4,4a-dihydronaphthalen-1-amine?
The IUPAC name of N-[(2Z,3E,5Z)-7-imino-2-[(E)-3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)but-2-enylidene]-7-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienyl]-4,4a-dihydronaphthalen-1-amine (CID 88933653) is N-[(2Z,3E,5Z)-7-imino-2-[(E)-3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)but-2-enylidene]-7-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienyl]-4,4a-dihydronaphthalen-1-amine.
What is the SMILES notation for N-[(2Z,3E,5Z)-7-imino-2-[(E)-3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)but-2-enylidene]-7-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienyl]-4,4a-dihydronaphthalen-1-amine?
The canonical SMILES for N-[(2Z,3E,5Z)-7-imino-2-[(E)-3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)but-2-enylidene]-7-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienyl]-4,4a-dihydronaphthalen-1-amine is [H]/N=C(/C=C\C=C\C(=C\C=C(/C)C1=c2ccccc2=C(C(C=C)CCCCC)CC1)CNC1=C2C=CC=CC2CC=C1)C1C=CNCC1.
What is the InChIKey of N-[(2Z,3E,5Z)-7-imino-2-[(E)-3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)but-2-enylidene]-7-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienyl]-4,4a-dihydronaphthalen-1-amine?
The InChIKey is VKRCTEQMDFKUER-XNCHINMHSA-N. The full InChI is InChI=1S/C44H53N3/c1-4-6-7-16-35(5-2)39-27-26-38(41-20-11-12-21-42(39)41)33(3)24-25-34(15-8-13-22-43(45)37-28-30-46-31-29-37)32-47-44-23-14-18-36-17-9-10-19-40(36)44/h5,8-15,17,19-25,28,30,35-37,45-47H,2,4,6-7,16,18,26-27,29,31-32H2,1,3H3/b15-8+,22-13-,33-24+,34-25-,45-43-.
What are the key properties of N-[(2Z,3E,5Z)-7-imino-2-[(E)-3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)but-2-enylidene]-7-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienyl]-4,4a-dihydronaphthalen-1-amine?
N-[(2Z,3E,5Z)-7-imino-2-[(E)-3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)but-2-enylidene]-7-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienyl]-4,4a-dihydronaphthalen-1-amine has a molecular weight of 623.93 g/mol, XLogP of 8.84, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,3E,5Z)-7-imino-2-[(E)-3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)but-2-enylidene]-7-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienyl]-4,4a-dihydronaphthalen-1-amine is sourced from PubChem (CID 88933653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).