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

C58H112N6 — CID 163129524

IUPACN'-[3-[14-[3-[12-[1-(16-aminohexadecyl)-2H-pyridin-5-yl]dodecyl]-2,3-dihydropyridin-1-ium-2-id-1-yl]tetradecylamino]propyl]propane-1,3-diamine
SMILESNCCCCCCCCCCCCCCCCN1C=C(CCCCCCCCCCCCC2C=CC=[N+](CCCCCCCCCCCCCCNCCCNCCCN)[CH-]2)C=CC1
InChIInChI=1S/C58H112N6/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/h37-38,43-44,54-56,58,61-62H,1-36,39-42,45-53,59-60H2
InChIKeyHXCRVIRKRCHQJI-UHFFFAOYSA-N
MW893.58 g/mol
LogP14.87
Rot. Bonds51

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

N'-[3-[14-[3-[12-[1-(16-aminohexadecyl)-2H-pyridin-5-yl]dodecyl]-2,3-dihydropyridin-1-ium-2-id-1-yl]tetradecylamino]propyl]propane-1,3-diamine (PubChem CID 163129524) has the molecular formula C58H112N6 and a molecular weight of 893.58 g/mol. Its IUPAC name is N'-[3-[14-[3-[12-[1-(16-aminohexadecyl)-2H-pyridin-5-yl]dodecyl]-2,3-dihydropyridin-1-ium-2-id-1-yl]tetradecylamino]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[14-[3-[12-[1-(16-aminohexadecyl)-2H-pyridin-5-yl]dodecyl]-2,3-dihydropyridin-1-ium-2-id-1-yl]tetradecylamino]propyl]propane-1,3-diamine
PubChem CID163129524
Molecular FormulaC58H112N6
Molecular Weight893.58 g/mol
Exact Mass892.89
IUPAC NameN'-[3-[14-[3-[12-[1-(16-aminohexadecyl)-2H-pyridin-5-yl]dodecyl]-2,3-dihydropyridin-1-ium-2-id-1-yl]tetradecylamino]propyl]propane-1,3-diamine
SMILESNCCCCCCCCCCCCCCCCN1C=C(CCCCCCCCCCCCC2C=CC=[N+](CCCCCCCCCCCCCCNCCCNCCCN)[CH-]2)C=CC1
InChIInChI=1S/C58H112N6/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/h37-38,43-44,54-56,58,61-62H,1-36,39-42,45-53,59-60H2
InChIKeyHXCRVIRKRCHQJI-UHFFFAOYSA-N
XLogP14.87
TPSA82.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds51
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.58
LogP ≤ 514.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[3-[12-[1-(16-aminohexadecyl)-2H-pyridin-5-yl]dodecyl]-2,3-dihydropyridin-1-ium-2-id-1-yl]tetradecylamino]propyl]propane-1,3-diamine?
The IUPAC name of N'-[3-[14-[3-[12-[1-(16-aminohexadecyl)-2H-pyridin-5-yl]dodecyl]-2,3-dihydropyridin-1-ium-2-id-1-yl]tetradecylamino]propyl]propane-1,3-diamine (CID 163129524) is N'-[3-[14-[3-[12-[1-(16-aminohexadecyl)-2H-pyridin-5-yl]dodecyl]-2,3-dihydropyridin-1-ium-2-id-1-yl]tetradecylamino]propyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-[14-[3-[12-[1-(16-aminohexadecyl)-2H-pyridin-5-yl]dodecyl]-2,3-dihydropyridin-1-ium-2-id-1-yl]tetradecylamino]propyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-[14-[3-[12-[1-(16-aminohexadecyl)-2H-pyridin-5-yl]dodecyl]-2,3-dihydropyridin-1-ium-2-id-1-yl]tetradecylamino]propyl]propane-1,3-diamine is NCCCCCCCCCCCCCCCCN1C=C(CCCCCCCCCCCCC2C=CC=[N+](CCCCCCCCCCCCCCNCCCNCCCN)[CH-]2)C=CC1.
What is the InChIKey of N'-[3-[14-[3-[12-[1-(16-aminohexadecyl)-2H-pyridin-5-yl]dodecyl]-2,3-dihydropyridin-1-ium-2-id-1-yl]tetradecylamino]propyl]propane-1,3-diamine?
The InChIKey is HXCRVIRKRCHQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H112N6/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/h37-38,43-44,54-56,58,61-62H,1-36,39-42,45-53,59-60H2.
What are the key properties of N'-[3-[14-[3-[12-[1-(16-aminohexadecyl)-2H-pyridin-5-yl]dodecyl]-2,3-dihydropyridin-1-ium-2-id-1-yl]tetradecylamino]propyl]propane-1,3-diamine?
N'-[3-[14-[3-[12-[1-(16-aminohexadecyl)-2H-pyridin-5-yl]dodecyl]-2,3-dihydropyridin-1-ium-2-id-1-yl]tetradecylamino]propyl]propane-1,3-diamine has a molecular weight of 893.58 g/mol, XLogP of 14.87, 51 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[14-[3-[12-[1-(16-aminohexadecyl)-2H-pyridin-5-yl]dodecyl]-2,3-dihydropyridin-1-ium-2-id-1-yl]tetradecylamino]propyl]propane-1,3-diamine is sourced from PubChem (CID 163129524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).