1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate

C178H338N6O5 — CID 134470214

IUPAC1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCN(CCCN(C)C)C(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCC(CC/C=C\C/C=C\CCCCC)CCCCCCC(CCCCCCCC)CN(CCCN(C)C)C(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\C(CCCC)C(CC)CC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)C(=O)N(CCCN(C)C)C(CCCC)CCCCC
InChIInChI=1S/C178H338N6O5/c1-19-31-42-49-54-58-62-65-68-71-74-77-83-89-99-112-131-158-182(159-132-155-179(13)14)173(148-125-105-92-86-80-75-72-69-66-63-59-55-50-43-32-20-2)149-128-113-121-138-166(136-117-101-90-84-61-57-52-45-34-22-4)137-118-110-111-120-140-167(139-119-100-53-46-35-23-5)163-183(160-133-156-180(15)16)174(150-126-106-93-87-81-76-73-70-67-64-60-56-51-44-33-21-3)151-127-107-94-88-82-78-79-85-91-102-122-144-171(143-40-28-10)170(30-12)162-169(142-116-48-37-25-7)165-189-177(186)154-130-109-98-96-104-124-146-172(178(187)184(161-134-157-181(17)18)175(147-41-29-11)152-114-38-26-8)145-123-103-95-97-108-129-153-176(185)188-164-168(135-39-27-9)141-115-47-36-24-6/h54-61,65-70,85,90-91,101,122,144,166-175H,19-53,62-64,71-84,86-89,92-100,102-121,123-143,145-165H2,1-18H3/b58-54-,59-55-,60-56-,61-57-,68-65-,69-66-,70-67-,91-85-,101-90-,144-122-
InChIKeyNWWTZRMFJRNJJS-CWWHXHFISA-N
MW2642.70 g/mol
LogP56.05
Rot. Bonds154

About 1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate

1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate (PubChem CID 134470214) has the molecular formula C178H338N6O5 and a molecular weight of 2642.70 g/mol. Its IUPAC name is 1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate.

Molecular Properties

Compound Name1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate
PubChem CID134470214
Molecular FormulaC178H338N6O5
Molecular Weight2642.70 g/mol
Exact Mass2640.64
IUPAC Name1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCN(CCCN(C)C)C(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCC(CC/C=C\C/C=C\CCCCC)CCCCCCC(CCCCCCCC)CN(CCCN(C)C)C(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\C(CCCC)C(CC)CC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)C(=O)N(CCCN(C)C)C(CCCC)CCCCC
InChIInChI=1S/C178H338N6O5/c1-19-31-42-49-54-58-62-65-68-71-74-77-83-89-99-112-131-158-182(159-132-155-179(13)14)173(148-125-105-92-86-80-75-72-69-66-63-59-55-50-43-32-20-2)149-128-113-121-138-166(136-117-101-90-84-61-57-52-45-34-22-4)137-118-110-111-120-140-167(139-119-100-53-46-35-23-5)163-183(160-133-156-180(15)16)174(150-126-106-93-87-81-76-73-70-67-64-60-56-51-44-33-21-3)151-127-107-94-88-82-78-79-85-91-102-122-144-171(143-40-28-10)170(30-12)162-169(142-116-48-37-25-7)165-189-177(186)154-130-109-98-96-104-124-146-172(178(187)184(161-134-157-181(17)18)175(147-41-29-11)152-114-38-26-8)145-123-103-95-97-108-129-153-176(185)188-164-168(135-39-27-9)141-115-47-36-24-6/h54-61,65-70,85,90-91,101,122,144,166-175H,19-53,62-64,71-84,86-89,92-100,102-121,123-143,145-165H2,1-18H3/b58-54-,59-55-,60-56-,61-57-,68-65-,69-66-,70-67-,91-85-,101-90-,144-122-
InChIKeyNWWTZRMFJRNJJS-CWWHXHFISA-N
XLogP56.05
TPSA89.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds154
Heavy Atoms189
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002642.70
LogP ≤ 556.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate?
The IUPAC name of 1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate (CID 134470214) is 1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate.
What is the SMILES notation for 1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate?
The canonical SMILES for 1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate is CCCCC/C=C\C/C=C\CCCCCCCCCN(CCCN(C)C)C(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCC(CC/C=C\C/C=C\CCCCC)CCCCCCC(CCCCCCCC)CN(CCCN(C)C)C(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\C(CCCC)C(CC)CC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)C(=O)N(CCCN(C)C)C(CCCC)CCCCC.
What is the InChIKey of 1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate?
The InChIKey is NWWTZRMFJRNJJS-CWWHXHFISA-N. The full InChI is InChI=1S/C178H338N6O5/c1-19-31-42-49-54-58-62-65-68-71-74-77-83-89-99-112-131-158-182(159-132-155-179(13)14)173(148-125-105-92-86-80-75-72-69-66-63-59-55-50-43-32-20-2)149-128-113-121-138-166(136-117-101-90-84-61-57-52-45-34-22-4)137-118-110-111-120-140-167(139-119-100-53-46-35-23-5)163-183(160-133-156-180(15)16)174(150-126-106-93-87-81-76-73-70-67-64-60-56-51-44-33-21-3)151-127-107-94-88-82-78-79-85-91-102-122-144-171(143-40-28-10)170(30-12)162-169(142-116-48-37-25-7)165-189-177(186)154-130-109-98-96-104-124-146-172(178(187)184(161-134-157-181(17)18)175(147-41-29-11)152-114-38-26-8)145-123-103-95-97-108-129-153-176(185)188-164-168(135-39-27-9)141-115-47-36-24-6/h54-61,65-70,85,90-91,101,122,144,166-175H,19-53,62-64,71-84,86-89,92-100,102-121,123-143,145-165H2,1-18H3/b58-54-,59-55-,60-56-,61-57-,68-65-,69-66-,70-67-,91-85-,101-90-,144-122-.
What are the key properties of 1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate?
1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate has a molecular weight of 2642.70 g/mol, XLogP of 56.05, 154 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate is sourced from PubChem (CID 134470214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).