acetylene;(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine

C35H56N6 — CID 168910512

About acetylene;(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine

acetylene;(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine (PubChem CID 168910512) has the molecular formula C35H56N6 and a molecular weight of 560.88 g/mol. Its IUPAC name is acetylene;(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine.

Molecular Properties

• Compound Name: acetylene;(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine
• PubChem CID: 168910512
• Molecular Formula: C35H56N6
• Molecular Weight: 560.88 g/mol
• Exact Mass: 560.46
• IUPAC Name: acetylene;(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine
• SMILES: C#C.[H]/N=C(C(/CCC)=C(\C)C/N=C(/C=C(\N=C)N1CCNC2(CCC2)C1)CC[C@@H]1CCCN1C)\C1CCCCC1=C
• InChI: InChI=1S/C33H54N6.C2H2/c1-6-11-29(32(34)30-14-8-7-12-25(30)2)26(3)23-36-27(15-16-28-13-9-20-38(28)5)22-31(35-4)39-21-19-37-33(24-39)17-10-18-33;1-2/h22,28,30,34,37H,2,4,6-21,23-24H2,1,3,5H3;1-2H/b29-26+,31-22+,34-32-,36-27+;/t28-,30?;/m0./s1
• InChIKey: RUUJQSSOXHFRAH-IWUQPTDXSA-N
• XLogP: 6.80
• TPSA: 67.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.88
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine?

The IUPAC name of acetylene;(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine (CID 168910512) is acetylene;(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine.

What is the SMILES notation for acetylene;(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine?

The canonical SMILES for acetylene;(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine is C#C.[H]/N=C(C(/CCC)=C(\C)C/N=C(/C=C(\N=C)N1CCNC2(CCC2)C1)CC[C@@H]1CCCN1C)\C1CCCCC1=C.

What is the InChIKey of acetylene;(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine?

The InChIKey is RUUJQSSOXHFRAH-IWUQPTDXSA-N. The full InChI is InChI=1S/C33H54N6.C2H2/c1-6-11-29(32(34)30-14-8-7-12-25(30)2)26(3)23-36-27(15-16-28-13-9-20-38(28)5)22-31(35-4)39-21-19-37-33(24-39)17-10-18-33;1-2/h22,28,30,34,37H,2,4,6-21,23-24H2,1,3,5H3;1-2H/b29-26+,31-22+,34-32-,36-27+;/t28-,30?;/m0./s1.

What are the key properties of acetylene;(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine?

acetylene;(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine has a molecular weight of 560.88 g/mol, XLogP of 6.80, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine is sourced from PubChem (CID 168910512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).