7,18-didodecyl-11,22-bis[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C138H142N6O14 — CID 122413721

About 7,18-didodecyl-11,22-bis[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

7,18-didodecyl-11,22-bis[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 122413721) has the molecular formula C138H142N6O14 and a molecular weight of 2108.68 g/mol. Its IUPAC name is 7,18-didodecyl-11,22-bis[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7,18-didodecyl-11,22-bis[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• PubChem CID: 122413721
• Molecular Formula: C138H142N6O14
• Molecular Weight: 2108.68 g/mol
• Exact Mass: 2107.06
• IUPAC Name: 7,18-didodecyl-11,22-bis[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• SMILES: CCCCCCCCCCCCN1C(=O)c2ccc3c4c(Oc5ccc(CCN6C(=O)c7ccc8c9ccc%10c%11c(ccc(c%12ccc(c7c8%12)C6=O)c%119)C(=O)N(C(CCCCCC)CCCCCC)C%10=O)cc5)cc5c6c(ccc(c7c(Oc8ccc(CCN9C(=O)c%10ccc%11c%12ccc%13c%14c(ccc(c%15ccc(c%10c%11%15)C9=O)c%14%12)C(=O)N(C(CCCCCC)CCCCCC)C%13=O)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCCCCCC)C5=O
• InChI: InChI=1S/C138H142N6O14/c1-7-13-19-25-27-29-31-33-35-41-77-139-127(145)103-73-63-97-124-112(158-88-53-49-84(50-54-88)76-80-142-131(149)101-67-57-91-95-61-71-107-120-108(72-62-96(116(95)120)92-58-68-102(132(142)150)118(101)114(91)92)138(156)144(137(107)155)86(45-39-23-17-11-5)46-40-24-18-12-6)82-110-122-104(128(146)140(134(110)152)78-42-36-34-32-30-28-26-20-14-8-2)74-64-98(126(122)124)123-111(81-109(133(139)151)121(103)125(97)123)157-87-51-47-83(48-52-87)75-79-141-129(147)99-65-55-89-93-59-69-105-119-106(70-60-94(115(93)119)90-56-66-100(130(141)148)117(99)113(89)90)136(154)143(135(105)153)85(43-37-21-15-9-3)44-38-22-16-10-4/h47-74,81-82,85-86H,7-46,75-80H2,1-6H3
• InChIKey: MEWOFAQCJLPXGT-UHFFFAOYSA-N
• XLogP: 33.94
• TPSA: 242.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 54
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2108.68
LogP ≤ 5	33.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,18-didodecyl-11,22-bis[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 7,18-didodecyl-11,22-bis[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 122413721) is 7,18-didodecyl-11,22-bis[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7,18-didodecyl-11,22-bis[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7,18-didodecyl-11,22-bis[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is CCCCCCCCCCCCN1C(=O)c2ccc3c4c(Oc5ccc(CCN6C(=O)c7ccc8c9ccc%10c%11c(ccc(c%12ccc(c7c8%12)C6=O)c%119)C(=O)N(C(CCCCCC)CCCCCC)C%10=O)cc5)cc5c6c(ccc(c7c(Oc8ccc(CCN9C(=O)c%10ccc%11c%12ccc%13c%14c(ccc(c%15ccc(c%10c%11%15)C9=O)c%14%12)C(=O)N(C(CCCCCC)CCCCCC)C%13=O)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCCCCCC)C5=O.

What is the InChIKey of 7,18-didodecyl-11,22-bis[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The InChIKey is MEWOFAQCJLPXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H142N6O14/c1-7-13-19-25-27-29-31-33-35-41-77-139-127(145)103-73-63-97-124-112(158-88-53-49-84(50-54-88)76-80-142-131(149)101-67-57-91-95-61-71-107-120-108(72-62-96(116(95)120)92-58-68-102(132(142)150)118(101)114(91)92)138(156)144(137(107)155)86(45-39-23-17-11-5)46-40-24-18-12-6)82-110-122-104(128(146)140(134(110)152)78-42-36-34-32-30-28-26-20-14-8-2)74-64-98(126(122)124)123-111(81-109(133(139)151)121(103)125(97)123)157-87-51-47-83(48-52-87)75-79-141-129(147)99-65-55-89-93-59-69-105-119-106(70-60-94(115(93)119)90-56-66-100(130(141)148)117(99)113(89)90)136(154)143(135(105)153)85(43-37-21-15-9-3)44-38-22-16-10-4/h47-74,81-82,85-86H,7-46,75-80H2,1-6H3.

What are the key properties of 7,18-didodecyl-11,22-bis[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

7,18-didodecyl-11,22-bis[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 2108.68 g/mol, XLogP of 33.94, 54 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-didodecyl-11,22-bis[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 122413721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).