N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide

C28H39N5 — CID 143342646

About N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide

N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide (PubChem CID 143342646) has the molecular formula C28H39N5 and a molecular weight of 445.66 g/mol. Its IUPAC name is N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide.

Molecular Properties

• Compound Name: N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide
• PubChem CID: 143342646
• Molecular Formula: C28H39N5
• Molecular Weight: 445.66 g/mol
• Exact Mass: 445.32
• IUPAC Name: N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide
• SMILES: C=C1CCC2=C(C=C(CNC(=C)/C(=N/C=N/CC)C(=C)C/C=C/NC/C=C/CC)CC=C2)N1
• InChI: InChI=1S/C28H39N5/c1-6-8-9-17-30-18-11-12-22(3)28(32-21-29-7-2)24(5)31-20-25-13-10-14-26-16-15-23(4)33-27(26)19-25/h8-11,14,18-19,21,30-31,33H,3-7,12-13,15-17,20H2,1-2H3/b9-8+,18-11+,29-21+,32-28+
• InChIKey: YXDSGHMCVFJKOQ-KCOGSUAKSA-N
• XLogP: 5.63
• TPSA: 60.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.66
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide?

The IUPAC name of N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide (CID 143342646) is N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide.

What is the SMILES notation for N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide?

The canonical SMILES for N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide is C=C1CCC2=C(C=C(CNC(=C)/C(=N/C=N/CC)C(=C)C/C=C/NC/C=C/CC)CC=C2)N1.

What is the InChIKey of N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide?

The InChIKey is YXDSGHMCVFJKOQ-KCOGSUAKSA-N. The full InChI is InChI=1S/C28H39N5/c1-6-8-9-17-30-18-11-12-22(3)28(32-21-29-7-2)24(5)31-20-25-13-10-14-26-16-15-23(4)33-27(26)19-25/h8-11,14,18-19,21,30-31,33H,3-7,12-13,15-17,20H2,1-2H3/b9-8+,18-11+,29-21+,32-28+.

What are the key properties of N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide?

N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide has a molecular weight of 445.66 g/mol, XLogP of 5.63, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide is sourced from PubChem (CID 143342646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).