(2E,6E,10E)-N-[2-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide

C29H49N4O+ — CID 10698267

IUPAC(2E,6E,10E)-N-[2-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)NCCc1c[n+](CCCN)cn1C
InChIInChI=1S/C29H48N4O/c1-24(2)11-7-12-25(3)13-8-14-26(4)15-9-16-27(5)21-29(34)31-19-17-28-22-33(20-10-18-30)23-32(28)6/h11,13,15,21-23H,7-10,12,14,16-20,30H2,1-6H3/p+1/b25-13+,26-15+,27-21+
InChIKeyQRUUSPNTUUXCHA-LJPVGTDHSA-O
MW469.74 g/mol
LogP5.47
Rot. Bonds16

About (2E,6E,10E)-N-[2-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide

(2E,6E,10E)-N-[2-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide (PubChem CID 10698267) has the molecular formula C29H49N4O+ and a molecular weight of 469.74 g/mol. Its IUPAC name is (2E,6E,10E)-N-[2-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide.

Molecular Properties

Compound Name(2E,6E,10E)-N-[2-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide
PubChem CID10698267
Molecular FormulaC29H49N4O+
Molecular Weight469.74 g/mol
Exact Mass469.39
IUPAC Name(2E,6E,10E)-N-[2-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)NCCc1c[n+](CCCN)cn1C
InChIInChI=1S/C29H48N4O/c1-24(2)11-7-12-25(3)13-8-14-26(4)15-9-16-27(5)21-29(34)31-19-17-28-22-33(20-10-18-30)23-32(28)6/h11,13,15,21-23H,7-10,12,14,16-20,30H2,1-6H3/p+1/b25-13+,26-15+,27-21+
InChIKeyQRUUSPNTUUXCHA-LJPVGTDHSA-O
XLogP5.47
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.74
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-N-[2-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide?
The IUPAC name of (2E,6E,10E)-N-[2-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide (CID 10698267) is (2E,6E,10E)-N-[2-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide.
What is the SMILES notation for (2E,6E,10E)-N-[2-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide?
The canonical SMILES for (2E,6E,10E)-N-[2-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)NCCc1c[n+](CCCN)cn1C.
What is the InChIKey of (2E,6E,10E)-N-[2-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide?
The InChIKey is QRUUSPNTUUXCHA-LJPVGTDHSA-O. The full InChI is InChI=1S/C29H48N4O/c1-24(2)11-7-12-25(3)13-8-14-26(4)15-9-16-27(5)21-29(34)31-19-17-28-22-33(20-10-18-30)23-32(28)6/h11,13,15,21-23H,7-10,12,14,16-20,30H2,1-6H3/p+1/b25-13+,26-15+,27-21+.
What are the key properties of (2E,6E,10E)-N-[2-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide?
(2E,6E,10E)-N-[2-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide has a molecular weight of 469.74 g/mol, XLogP of 5.47, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-N-[2-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide is sourced from PubChem (CID 10698267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).