hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate

C35H70N6O5 — CID 135365577

About hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate

hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate (PubChem CID 135365577) has the molecular formula C35H70N6O5 and a molecular weight of 654.98 g/mol. Its IUPAC name is hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
• PubChem CID: 135365577
• Molecular Formula: C35H70N6O5
• Molecular Weight: 654.98 g/mol
• Exact Mass: 654.54
• IUPAC Name: hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCCCCCCCCCCCCOC(=O)NC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCCCCCCCCCCCC
• InChI: InChI=1S/C35H70N6O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-31-46-35(43)39-32(28-27-30-38-34(36)40-41(44)45)33(42)37-29-25-23-21-19-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,37,42)(H,39,43)(H3,36,38,40)
• InChIKey: NTCIWBRHEFNHMG-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 160.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.98
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate?

The IUPAC name of hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate (CID 135365577) is hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate?

The canonical SMILES for hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate is CCCCCCCCCCCCCCCCOC(=O)NC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCCCCCCCCCCCC.

What is the InChIKey of hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate?

The InChIKey is NTCIWBRHEFNHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70N6O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-31-46-35(43)39-32(28-27-30-38-34(36)40-41(44)45)33(42)37-29-25-23-21-19-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,37,42)(H,39,43)(H3,36,38,40).

What are the key properties of hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate?

hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 654.98 g/mol, XLogP of 8.48, 33 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 135365577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).