2-[(4S,10S)-4,10-diamino-6,8-dichloro-13-(diaminomethylideneamino)-5,7,9-trioxotridecyl]guanidine

C15H28Cl2N8O3 — CID 54217718

About 2-[(4S,10S)-4,10-diamino-6,8-dichloro-13-(diaminomethylideneamino)-5,7,9-trioxotridecyl]guanidine

2-[(4S,10S)-4,10-diamino-6,8-dichloro-13-(diaminomethylideneamino)-5,7,9-trioxotridecyl]guanidine (PubChem CID 54217718) has the molecular formula C15H28Cl2N8O3 and a molecular weight of 439.35 g/mol. Its IUPAC name is 2-[(4S,10S)-4,10-diamino-6,8-dichloro-13-(diaminomethylideneamino)-5,7,9-trioxotridecyl]guanidine.

Molecular Properties

• Compound Name: 2-[(4S,10S)-4,10-diamino-6,8-dichloro-13-(diaminomethylideneamino)-5,7,9-trioxotridecyl]guanidine
• PubChem CID: 54217718
• Molecular Formula: C15H28Cl2N8O3
• Molecular Weight: 439.35 g/mol
• Exact Mass: 438.17
• IUPAC Name: 2-[(4S,10S)-4,10-diamino-6,8-dichloro-13-(diaminomethylideneamino)-5,7,9-trioxotridecyl]guanidine
• SMILES: NC(N)=NCCC[C@H](N)C(=O)C(Cl)C(=O)C(Cl)C(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C15H28Cl2N8O3/c16-9(11(26)7(18)3-1-5-24-14(20)21)13(28)10(17)12(27)8(19)4-2-6-25-15(22)23/h7-10H,1-6,18-19H2,(H4,20,21,24)(H4,22,23,25)/t7-,8-,9?,10?/m0/s1
• InChIKey: QAJHVCNBGLMIBK-DKEVHCRPSA-N
• XLogP: -2.33
• TPSA: 232.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.35
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,10S)-4,10-diamino-6,8-dichloro-13-(diaminomethylideneamino)-5,7,9-trioxotridecyl]guanidine?

The IUPAC name of 2-[(4S,10S)-4,10-diamino-6,8-dichloro-13-(diaminomethylideneamino)-5,7,9-trioxotridecyl]guanidine (CID 54217718) is 2-[(4S,10S)-4,10-diamino-6,8-dichloro-13-(diaminomethylideneamino)-5,7,9-trioxotridecyl]guanidine.

What is the SMILES notation for 2-[(4S,10S)-4,10-diamino-6,8-dichloro-13-(diaminomethylideneamino)-5,7,9-trioxotridecyl]guanidine?

The canonical SMILES for 2-[(4S,10S)-4,10-diamino-6,8-dichloro-13-(diaminomethylideneamino)-5,7,9-trioxotridecyl]guanidine is NC(N)=NCCC[C@H](N)C(=O)C(Cl)C(=O)C(Cl)C(=O)[C@@H](N)CCCN=C(N)N.

What is the InChIKey of 2-[(4S,10S)-4,10-diamino-6,8-dichloro-13-(diaminomethylideneamino)-5,7,9-trioxotridecyl]guanidine?

The InChIKey is QAJHVCNBGLMIBK-DKEVHCRPSA-N. The full InChI is InChI=1S/C15H28Cl2N8O3/c16-9(11(26)7(18)3-1-5-24-14(20)21)13(28)10(17)12(27)8(19)4-2-6-25-15(22)23/h7-10H,1-6,18-19H2,(H4,20,21,24)(H4,22,23,25)/t7-,8-,9?,10?/m0/s1.

What are the key properties of 2-[(4S,10S)-4,10-diamino-6,8-dichloro-13-(diaminomethylideneamino)-5,7,9-trioxotridecyl]guanidine?

2-[(4S,10S)-4,10-diamino-6,8-dichloro-13-(diaminomethylideneamino)-5,7,9-trioxotridecyl]guanidine has a molecular weight of 439.35 g/mol, XLogP of -2.33, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,10S)-4,10-diamino-6,8-dichloro-13-(diaminomethylideneamino)-5,7,9-trioxotridecyl]guanidine is sourced from PubChem (CID 54217718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).