N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine

C48H101N7O2 — CID 139363231

IUPACN-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine
SMILESCC(C)(CC[C@@H](OCCCOCCNC(C)(C)C)C(C)(C)C)CCN1CCN(CCNC(C)(C)CCC(C)(C)CCN2CCN(CCCNC(C)(C)C)CC2)CC1
InChIInChI=1S/C48H101N7O2/c1-43(2,3)42(57-40-17-39-56-41-26-50-45(7,8)9)18-19-46(10,11)22-28-53-35-37-55(38-36-53)30-25-51-48(14,15)21-20-47(12,13)23-29-54-33-31-52(32-34-54)27-16-24-49-44(4,5)6/h42,49-51H,16-41H2,1-15H3/t42-/m1/s1
InChIKeyQDZBZTOADWRIDF-HUESYALOSA-N
MW808.38 g/mol
LogP7.99
Rot. Bonds28

About N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine

N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine (PubChem CID 139363231) has the molecular formula C48H101N7O2 and a molecular weight of 808.38 g/mol. Its IUPAC name is N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine.

Molecular Properties

Compound NameN-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine
PubChem CID139363231
Molecular FormulaC48H101N7O2
Molecular Weight808.38 g/mol
Exact Mass807.80
IUPAC NameN-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine
SMILESCC(C)(CC[C@@H](OCCCOCCNC(C)(C)C)C(C)(C)C)CCN1CCN(CCNC(C)(C)CCC(C)(C)CCN2CCN(CCCNC(C)(C)C)CC2)CC1
InChIInChI=1S/C48H101N7O2/c1-43(2,3)42(57-40-17-39-56-41-26-50-45(7,8)9)18-19-46(10,11)22-28-53-35-37-55(38-36-53)30-25-51-48(14,15)21-20-47(12,13)23-29-54-33-31-52(32-34-54)27-16-24-49-44(4,5)6/h42,49-51H,16-41H2,1-15H3/t42-/m1/s1
InChIKeyQDZBZTOADWRIDF-HUESYALOSA-N
XLogP7.99
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.38
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine?
The IUPAC name of N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine (CID 139363231) is N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine.
What is the SMILES notation for N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine?
The canonical SMILES for N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine is CC(C)(CC[C@@H](OCCCOCCNC(C)(C)C)C(C)(C)C)CCN1CCN(CCNC(C)(C)CCC(C)(C)CCN2CCN(CCCNC(C)(C)C)CC2)CC1.
What is the InChIKey of N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine?
The InChIKey is QDZBZTOADWRIDF-HUESYALOSA-N. The full InChI is InChI=1S/C48H101N7O2/c1-43(2,3)42(57-40-17-39-56-41-26-50-45(7,8)9)18-19-46(10,11)22-28-53-35-37-55(38-36-53)30-25-51-48(14,15)21-20-47(12,13)23-29-54-33-31-52(32-34-54)27-16-24-49-44(4,5)6/h42,49-51H,16-41H2,1-15H3/t42-/m1/s1.
What are the key properties of N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine?
N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine has a molecular weight of 808.38 g/mol, XLogP of 7.99, 28 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(6R)-6-[3-[2-(tert-butylamino)ethoxy]propoxy]-3,3,7,7-tetramethyloctyl]piperazin-1-yl]ethyl]-7-[4-[3-(tert-butylamino)propyl]piperazin-1-yl]-2,5,5-trimethylheptan-2-amine is sourced from PubChem (CID 139363231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).