1-[(E)-[10-[(E)-[[N,N'-di(propan-2-yl)carbamimidoyl]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-2,3-di(propan-2-yl)guanidine

C30H42N8 — CID 23471353

IUPAC1-[(E)-[10-[(E)-[[N,N'-di(propan-2-yl)carbamimidoyl]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-2,3-di(propan-2-yl)guanidine
SMILESCC(C)/N=C(/N/N=C/c1c2ccccc2c(/C=N/N/C(=N/C(C)C)NC(C)C)c2ccccc12)NC(C)C
InChIInChI=1S/C30H42N8/c1-19(2)33-29(34-20(3)4)37-31-17-27-23-13-9-11-15-25(23)28(26-16-12-10-14-24(26)27)18-32-38-30(35-21(5)6)36-22(7)8/h9-22H,1-8H3,(H2,33,34,37)(H2,35,36,38)/b31-17+,32-18+
InChIKeyXLEDHQRQIQYUBU-LTTYKRRRSA-N
MW514.72 g/mol
LogP5.36
Rot. Bonds8

About 1-[(E)-[10-[(E)-[[N,N'-di(propan-2-yl)carbamimidoyl]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-2,3-di(propan-2-yl)guanidine

1-[(E)-[10-[(E)-[[N,N'-di(propan-2-yl)carbamimidoyl]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-2,3-di(propan-2-yl)guanidine (PubChem CID 23471353) has the molecular formula C30H42N8 and a molecular weight of 514.72 g/mol. Its IUPAC name is 1-[(E)-[10-[(E)-[[N,N'-di(propan-2-yl)carbamimidoyl]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-2,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name1-[(E)-[10-[(E)-[[N,N'-di(propan-2-yl)carbamimidoyl]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-2,3-di(propan-2-yl)guanidine
PubChem CID23471353
Molecular FormulaC30H42N8
Molecular Weight514.72 g/mol
Exact Mass514.35
IUPAC Name1-[(E)-[10-[(E)-[[N,N'-di(propan-2-yl)carbamimidoyl]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-2,3-di(propan-2-yl)guanidine
SMILESCC(C)/N=C(/N/N=C/c1c2ccccc2c(/C=N/N/C(=N/C(C)C)NC(C)C)c2ccccc12)NC(C)C
InChIInChI=1S/C30H42N8/c1-19(2)33-29(34-20(3)4)37-31-17-27-23-13-9-11-15-25(23)28(26-16-12-10-14-24(26)27)18-32-38-30(35-21(5)6)36-22(7)8/h9-22H,1-8H3,(H2,33,34,37)(H2,35,36,38)/b31-17+,32-18+
InChIKeyXLEDHQRQIQYUBU-LTTYKRRRSA-N
XLogP5.36
TPSA97.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[10-[(E)-[[N,N'-di(propan-2-yl)carbamimidoyl]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-2,3-di(propan-2-yl)guanidine?
The IUPAC name of 1-[(E)-[10-[(E)-[[N,N'-di(propan-2-yl)carbamimidoyl]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-2,3-di(propan-2-yl)guanidine (CID 23471353) is 1-[(E)-[10-[(E)-[[N,N'-di(propan-2-yl)carbamimidoyl]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-2,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 1-[(E)-[10-[(E)-[[N,N'-di(propan-2-yl)carbamimidoyl]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-2,3-di(propan-2-yl)guanidine?
The canonical SMILES for 1-[(E)-[10-[(E)-[[N,N'-di(propan-2-yl)carbamimidoyl]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-2,3-di(propan-2-yl)guanidine is CC(C)/N=C(/N/N=C/c1c2ccccc2c(/C=N/N/C(=N/C(C)C)NC(C)C)c2ccccc12)NC(C)C.
What is the InChIKey of 1-[(E)-[10-[(E)-[[N,N'-di(propan-2-yl)carbamimidoyl]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-2,3-di(propan-2-yl)guanidine?
The InChIKey is XLEDHQRQIQYUBU-LTTYKRRRSA-N. The full InChI is InChI=1S/C30H42N8/c1-19(2)33-29(34-20(3)4)37-31-17-27-23-13-9-11-15-25(23)28(26-16-12-10-14-24(26)27)18-32-38-30(35-21(5)6)36-22(7)8/h9-22H,1-8H3,(H2,33,34,37)(H2,35,36,38)/b31-17+,32-18+.
What are the key properties of 1-[(E)-[10-[(E)-[[N,N'-di(propan-2-yl)carbamimidoyl]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-2,3-di(propan-2-yl)guanidine?
1-[(E)-[10-[(E)-[[N,N'-di(propan-2-yl)carbamimidoyl]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-2,3-di(propan-2-yl)guanidine has a molecular weight of 514.72 g/mol, XLogP of 5.36, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[10-[(E)-[[N,N'-di(propan-2-yl)carbamimidoyl]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-2,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 23471353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).