N'-[3-[14-[5-[12-[1-(16-aminohexadecyl)-1,2-dihydropyridin-1-ium-5-yl]dodecyl]-2H-pyridin-1-ium-2,5-diid-1-yl]tetradecylamino]propyl]propane-1,3-diamine

C58H112N6 — CID 163129523

IUPACN'-[3-[14-[5-[12-[1-(16-aminohexadecyl)-1,2-dihydropyridin-1-ium-5-yl]dodecyl]-2H-pyridin-1-ium-2,5-diid-1-yl]tetradecylamino]propyl]propane-1,3-diamine
SMILESNCCCCCCCCCCCCCCCC[NH+]1C=C(CCCCCCCCCCCC[C-]2C=C[CH-][N+](CCCCCCCCCCCCCCNCCCNCCCN)=C2)C=CC1
InChIInChI=1S/C58H111N6/c59-45-33-27-21-15-9-3-1-2-5-11-17-23-29-35-51-63-53-37-43-57(55-63)41-31-25-19-13-7-8-14-20-26-32-42-58-44-38-54-64(56-58)52-36-30-24-18-12-6-4-10-16-22-28-34-47-61-49-40-50-62-48-39-46-60/h37-38,43-44,54-56,61-62H,1-36,39-42,45-53,59-60H2/q-1/p+1
InChIKeyFPKASNDHOJYZQM-UHFFFAOYSA-O
MW893.58 g/mol
LogP13.41
Rot. Bonds51

About N'-[3-[14-[5-[12-[1-(16-aminohexadecyl)-1,2-dihydropyridin-1-ium-5-yl]dodecyl]-2H-pyridin-1-ium-2,5-diid-1-yl]tetradecylamino]propyl]propane-1,3-diamine

N'-[3-[14-[5-[12-[1-(16-aminohexadecyl)-1,2-dihydropyridin-1-ium-5-yl]dodecyl]-2H-pyridin-1-ium-2,5-diid-1-yl]tetradecylamino]propyl]propane-1,3-diamine (PubChem CID 163129523) has the molecular formula C58H112N6 and a molecular weight of 893.58 g/mol. Its IUPAC name is N'-[3-[14-[5-[12-[1-(16-aminohexadecyl)-1,2-dihydropyridin-1-ium-5-yl]dodecyl]-2H-pyridin-1-ium-2,5-diid-1-yl]tetradecylamino]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[14-[5-[12-[1-(16-aminohexadecyl)-1,2-dihydropyridin-1-ium-5-yl]dodecyl]-2H-pyridin-1-ium-2,5-diid-1-yl]tetradecylamino]propyl]propane-1,3-diamine
PubChem CID163129523
Molecular FormulaC58H112N6
Molecular Weight893.58 g/mol
Exact Mass892.89
IUPAC NameN'-[3-[14-[5-[12-[1-(16-aminohexadecyl)-1,2-dihydropyridin-1-ium-5-yl]dodecyl]-2H-pyridin-1-ium-2,5-diid-1-yl]tetradecylamino]propyl]propane-1,3-diamine
SMILESNCCCCCCCCCCCCCCCC[NH+]1C=C(CCCCCCCCCCCC[C-]2C=C[CH-][N+](CCCCCCCCCCCCCCNCCCNCCCN)=C2)C=CC1
InChIInChI=1S/C58H111N6/c59-45-33-27-21-15-9-3-1-2-5-11-17-23-29-35-51-63-53-37-43-57(55-63)41-31-25-19-13-7-8-14-20-26-32-42-58-44-38-54-64(56-58)52-36-30-24-18-12-6-4-10-16-22-28-34-47-61-49-40-50-62-48-39-46-60/h37-38,43-44,54-56,61-62H,1-36,39-42,45-53,59-60H2/q-1/p+1
InChIKeyFPKASNDHOJYZQM-UHFFFAOYSA-O
XLogP13.41
TPSA83.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds51
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.58
LogP ≤ 513.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[14-[5-[12-[1-(16-aminohexadecyl)-1,2-dihydropyridin-1-ium-5-yl]dodecyl]-2H-pyridin-1-ium-2,5-diid-1-yl]tetradecylamino]propyl]propane-1,3-diamine?
The IUPAC name of N'-[3-[14-[5-[12-[1-(16-aminohexadecyl)-1,2-dihydropyridin-1-ium-5-yl]dodecyl]-2H-pyridin-1-ium-2,5-diid-1-yl]tetradecylamino]propyl]propane-1,3-diamine (CID 163129523) is N'-[3-[14-[5-[12-[1-(16-aminohexadecyl)-1,2-dihydropyridin-1-ium-5-yl]dodecyl]-2H-pyridin-1-ium-2,5-diid-1-yl]tetradecylamino]propyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-[14-[5-[12-[1-(16-aminohexadecyl)-1,2-dihydropyridin-1-ium-5-yl]dodecyl]-2H-pyridin-1-ium-2,5-diid-1-yl]tetradecylamino]propyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-[14-[5-[12-[1-(16-aminohexadecyl)-1,2-dihydropyridin-1-ium-5-yl]dodecyl]-2H-pyridin-1-ium-2,5-diid-1-yl]tetradecylamino]propyl]propane-1,3-diamine is NCCCCCCCCCCCCCCCC[NH+]1C=C(CCCCCCCCCCCC[C-]2C=C[CH-][N+](CCCCCCCCCCCCCCNCCCNCCCN)=C2)C=CC1.
What is the InChIKey of N'-[3-[14-[5-[12-[1-(16-aminohexadecyl)-1,2-dihydropyridin-1-ium-5-yl]dodecyl]-2H-pyridin-1-ium-2,5-diid-1-yl]tetradecylamino]propyl]propane-1,3-diamine?
The InChIKey is FPKASNDHOJYZQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H111N6/c59-45-33-27-21-15-9-3-1-2-5-11-17-23-29-35-51-63-53-37-43-57(55-63)41-31-25-19-13-7-8-14-20-26-32-42-58-44-38-54-64(56-58)52-36-30-24-18-12-6-4-10-16-22-28-34-47-61-49-40-50-62-48-39-46-60/h37-38,43-44,54-56,61-62H,1-36,39-42,45-53,59-60H2/q-1/p+1.
What are the key properties of N'-[3-[14-[5-[12-[1-(16-aminohexadecyl)-1,2-dihydropyridin-1-ium-5-yl]dodecyl]-2H-pyridin-1-ium-2,5-diid-1-yl]tetradecylamino]propyl]propane-1,3-diamine?
N'-[3-[14-[5-[12-[1-(16-aminohexadecyl)-1,2-dihydropyridin-1-ium-5-yl]dodecyl]-2H-pyridin-1-ium-2,5-diid-1-yl]tetradecylamino]propyl]propane-1,3-diamine has a molecular weight of 893.58 g/mol, XLogP of 13.41, 51 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[14-[5-[12-[1-(16-aminohexadecyl)-1,2-dihydropyridin-1-ium-5-yl]dodecyl]-2H-pyridin-1-ium-2,5-diid-1-yl]tetradecylamino]propyl]propane-1,3-diamine is sourced from PubChem (CID 163129523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).