N-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine

C28H56N2O3 — CID 170044808

IUPACN-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine
SMILESC=C(CCC(C)(C)C)NCCCCCOCCOCCOCCCCCNC(=C)C(C)(C)C
InChIInChI=1S/C28H56N2O3/c1-25(15-16-27(3,4)5)29-17-11-9-13-19-31-21-23-33-24-22-32-20-14-10-12-18-30-26(2)28(6,7)8/h29-30H,1-2,9-24H2,3-8H3
InChIKeyWOFUJILXTKKJOX-UHFFFAOYSA-N
MW468.77 g/mol
LogP6.46
Rot. Bonds22

About N-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine

N-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine (PubChem CID 170044808) has the molecular formula C28H56N2O3 and a molecular weight of 468.77 g/mol. Its IUPAC name is N-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine.

Molecular Properties

Compound NameN-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine
PubChem CID170044808
Molecular FormulaC28H56N2O3
Molecular Weight468.77 g/mol
Exact Mass468.43
IUPAC NameN-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine
SMILESC=C(CCC(C)(C)C)NCCCCCOCCOCCOCCCCCNC(=C)C(C)(C)C
InChIInChI=1S/C28H56N2O3/c1-25(15-16-27(3,4)5)29-17-11-9-13-19-31-21-23-33-24-22-32-20-14-10-12-18-30-26(2)28(6,7)8/h29-30H,1-2,9-24H2,3-8H3
InChIKeyWOFUJILXTKKJOX-UHFFFAOYSA-N
XLogP6.46
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine?
The IUPAC name of N-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine (CID 170044808) is N-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine.
What is the SMILES notation for N-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine?
The canonical SMILES for N-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine is C=C(CCC(C)(C)C)NCCCCCOCCOCCOCCCCCNC(=C)C(C)(C)C.
What is the InChIKey of N-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine?
The InChIKey is WOFUJILXTKKJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O3/c1-25(15-16-27(3,4)5)29-17-11-9-13-19-31-21-23-33-24-22-32-20-14-10-12-18-30-26(2)28(6,7)8/h29-30H,1-2,9-24H2,3-8H3.
What are the key properties of N-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine?
N-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine has a molecular weight of 468.77 g/mol, XLogP of 6.46, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine is sourced from PubChem (CID 170044808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).