[2-[bis[1,3-bis[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propan-2-yl]amino]-3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propyl] N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamate;2-[bis(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol;N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyl chloride

C109H190ClN9O47 — CID 158409275

IUPAC[2-[bis[1,3-bis[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propan-2-yl]amino]-3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propyl] N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamate;2-[bis(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol;N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyl chloride
SMILESCC1(C)OCC(N(C(=O)Cl)C2COC(C)(C)OC2)CO1.CC1(C)OCC(N(C(=O)OCC(COC(=O)N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)N(C(COC(=O)N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)COC(=O)N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)C(COC(=O)N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)COC(=O)N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)C2COC(C)(C)OC2)CO1.OCC(CO)N(C(CO)CO)C(CO)CO
InChIInChI=1S/C87H147N7O36.C13H22ClNO5.C9H21NO6/c1-76(2)107-31-58(32-108-76)89(59-33-109-77(3,4)110-34-59)70(95)101-25-55(26-102-71(96)90(60-35-111-78(5,6)112-36-60)61-37-113-79(7,8)114-38-61)88(56(27-103-72(97)91(62-39-115-80(9,10)116-40-62)63-41-117-81(11,12)118-42-63)28-104-73(98)92(64-43-119-82(13,14)120-44-64)65-45-121-83(15,16)122-46-65)57(29-105-74(99)93(66-47-123-84(17,18)124-48-66)67-49-125-85(19,20)126-50-67)30-106-75(100)94(68-51-127-86(21,22)128-52-68)69-53-129-87(23,24)130-54-69;1-12(2)17-5-9(6-18-12)15(11(14)16)10-7-19-13(3,4)20-8-10;11-1-7(2-12)10(8(3-13)4-14)9(5-15)6-16/h55-69H,25-54H2,1-24H3;9-10H,5-8H2,1-4H3;7-9,11-16H,1-6H2
InChIKeyGZCBPLUWIUBADQ-UHFFFAOYSA-N
MW2414.19 g/mol
LogP5.14
Rot. Bonds38

About [2-[bis[1,3-bis[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propan-2-yl]amino]-3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propyl] N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamate;2-[bis(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol;N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyl chloride

[2-[bis[1,3-bis[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propan-2-yl]amino]-3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propyl] N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamate;2-[bis(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol;N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyl chloride (PubChem CID 158409275) has the molecular formula C109H190ClN9O47 and a molecular weight of 2414.19 g/mol. Its IUPAC name is [2-[bis[1,3-bis[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propan-2-yl]amino]-3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propyl] N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamate;2-[bis(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol;N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyl chloride.

Molecular Properties

Compound Name[2-[bis[1,3-bis[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propan-2-yl]amino]-3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propyl] N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamate;2-[bis(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol;N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyl chloride
PubChem CID158409275
Molecular FormulaC109H190ClN9O47
Molecular Weight2414.19 g/mol
Exact Mass2412.24
IUPAC Name[2-[bis[1,3-bis[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propan-2-yl]amino]-3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propyl] N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamate;2-[bis(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol;N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyl chloride
SMILESCC1(C)OCC(N(C(=O)Cl)C2COC(C)(C)OC2)CO1.CC1(C)OCC(N(C(=O)OCC(COC(=O)N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)N(C(COC(=O)N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)COC(=O)N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)C(COC(=O)N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)COC(=O)N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)C2COC(C)(C)OC2)CO1.OCC(CO)N(C(CO)CO)C(CO)CO
InChIInChI=1S/C87H147N7O36.C13H22ClNO5.C9H21NO6/c1-76(2)107-31-58(32-108-76)89(59-33-109-77(3,4)110-34-59)70(95)101-25-55(26-102-71(96)90(60-35-111-78(5,6)112-36-60)61-37-113-79(7,8)114-38-61)88(56(27-103-72(97)91(62-39-115-80(9,10)116-40-62)63-41-117-81(11,12)118-42-63)28-104-73(98)92(64-43-119-82(13,14)120-44-64)65-45-121-83(15,16)122-46-65)57(29-105-74(99)93(66-47-123-84(17,18)124-48-66)67-49-125-85(19,20)126-50-67)30-106-75(100)94(68-51-127-86(21,22)128-52-68)69-53-129-87(23,24)130-54-69;1-12(2)17-5-9(6-18-12)15(11(14)16)10-7-19-13(3,4)20-8-10;11-1-7(2-12)10(8(3-13)4-14)9(5-15)6-16/h55-69H,25-54H2,1-24H3;9-10H,5-8H2,1-4H3;7-9,11-16H,1-6H2
InChIKeyGZCBPLUWIUBADQ-UHFFFAOYSA-N
XLogP5.14
TPSA583.85 Ų
H-Bond Donors6
H-Bond Acceptors49
Rotatable Bonds38
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002414.19
LogP ≤ 55.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[bis[1,3-bis[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propan-2-yl]amino]-3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propyl] N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamate;2-[bis(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol;N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyl chloride?
The IUPAC name of [2-[bis[1,3-bis[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propan-2-yl]amino]-3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propyl] N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamate;2-[bis(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol;N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyl chloride (CID 158409275) is [2-[bis[1,3-bis[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propan-2-yl]amino]-3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propyl] N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamate;2-[bis(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol;N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyl chloride.
What is the SMILES notation for [2-[bis[1,3-bis[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propan-2-yl]amino]-3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propyl] N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamate;2-[bis(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol;N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyl chloride?
The canonical SMILES for [2-[bis[1,3-bis[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propan-2-yl]amino]-3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propyl] N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamate;2-[bis(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol;N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyl chloride is CC1(C)OCC(N(C(=O)Cl)C2COC(C)(C)OC2)CO1.CC1(C)OCC(N(C(=O)OCC(COC(=O)N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)N(C(COC(=O)N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)COC(=O)N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)C(COC(=O)N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)COC(=O)N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)C2COC(C)(C)OC2)CO1.OCC(CO)N(C(CO)CO)C(CO)CO.
What is the InChIKey of [2-[bis[1,3-bis[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propan-2-yl]amino]-3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propyl] N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamate;2-[bis(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol;N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyl chloride?
The InChIKey is GZCBPLUWIUBADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H147N7O36.C13H22ClNO5.C9H21NO6/c1-76(2)107-31-58(32-108-76)89(59-33-109-77(3,4)110-34-59)70(95)101-25-55(26-102-71(96)90(60-35-111-78(5,6)112-36-60)61-37-113-79(7,8)114-38-61)88(56(27-103-72(97)91(62-39-115-80(9,10)116-40-62)63-41-117-81(11,12)118-42-63)28-104-73(98)92(64-43-119-82(13,14)120-44-64)65-45-121-83(15,16)122-46-65)57(29-105-74(99)93(66-47-123-84(17,18)124-48-66)67-49-125-85(19,20)126-50-67)30-106-75(100)94(68-51-127-86(21,22)128-52-68)69-53-129-87(23,24)130-54-69;1-12(2)17-5-9(6-18-12)15(11(14)16)10-7-19-13(3,4)20-8-10;11-1-7(2-12)10(8(3-13)4-14)9(5-15)6-16/h55-69H,25-54H2,1-24H3;9-10H,5-8H2,1-4H3;7-9,11-16H,1-6H2.
What are the key properties of [2-[bis[1,3-bis[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propan-2-yl]amino]-3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propyl] N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamate;2-[bis(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol;N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyl chloride?
[2-[bis[1,3-bis[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propan-2-yl]amino]-3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propyl] N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamate;2-[bis(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol;N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyl chloride has a molecular weight of 2414.19 g/mol, XLogP of 5.14, 38 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis[1,3-bis[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propan-2-yl]amino]-3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyloxy]propyl] N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamate;2-[bis(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol;N,N-bis(2,2-dimethyl-1,3-dioxan-5-yl)carbamoyl chloride is sourced from PubChem (CID 158409275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).