5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea

C100H149N15O6S3 — CID 88509628

IUPAC5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)NC(C)C.CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)O.CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)NC(C)C
InChIInChI=1S/C35H54N6OS.C33H48N4O3S.C32H47N5O2S/c1-8-9-10-11-13-24-41(35(42)36-27(2)3)25-14-12-15-26-43-34-37-32(28-16-20-30(21-17-28)39(4)5)33(38-34)29-18-22-31(23-19-29)40(6)7;1-6-7-8-9-11-22-37(33(38)34-25(2)3)23-12-10-13-24-41-32-35-30(26-14-18-28(39-4)19-15-26)31(36-32)27-16-20-29(40-5)21-17-27;1-6-7-8-9-11-22-37(32(38)39)23-12-10-13-24-40-31-33-29(25-14-18-27(19-15-25)35(2)3)30(34-31)26-16-20-28(21-17-26)36(4)5/h16-23,27H,8-15,24-26H2,1-7H3,(H,36,42)(H,37,38);14-21,25H,6-13,22-24H2,1-5H3,(H,34,38)(H,35,36);14-21H,6-13,22-24H2,1-5H3,(H,33,34)(H,38,39)
InChIKeyLASILVKRXFWZTP-UHFFFAOYSA-N
MW1753.59 g/mol
LogP25.03
Rot. Bonds53

About 5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea

5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea (PubChem CID 88509628) has the molecular formula C100H149N15O6S3 and a molecular weight of 1753.59 g/mol. Its IUPAC name is 5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea.

Molecular Properties

Compound Name5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea
PubChem CID88509628
Molecular FormulaC100H149N15O6S3
Molecular Weight1753.59 g/mol
Exact Mass1752.10
IUPAC Name5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)NC(C)C.CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)O.CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)NC(C)C
InChIInChI=1S/C35H54N6OS.C33H48N4O3S.C32H47N5O2S/c1-8-9-10-11-13-24-41(35(42)36-27(2)3)25-14-12-15-26-43-34-37-32(28-16-20-30(21-17-28)39(4)5)33(38-34)29-18-22-31(23-19-29)40(6)7;1-6-7-8-9-11-22-37(33(38)34-25(2)3)23-12-10-13-24-41-32-35-30(26-14-18-28(39-4)19-15-26)31(36-32)27-16-20-29(40-5)21-17-27;1-6-7-8-9-11-22-37(32(38)39)23-12-10-13-24-40-31-33-29(25-14-18-27(19-15-25)35(2)3)30(34-31)26-16-20-28(21-17-26)36(4)5/h16-23,27H,8-15,24-26H2,1-7H3,(H,36,42)(H,37,38);14-21,25H,6-13,22-24H2,1-5H3,(H,34,38)(H,35,36);14-21H,6-13,22-24H2,1-5H3,(H,33,34)(H,38,39)
InChIKeyLASILVKRXFWZTP-UHFFFAOYSA-N
XLogP25.03
TPSA222.68 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds53
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001753.59
LogP ≤ 525.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea?
The IUPAC name of 5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea (CID 88509628) is 5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea.
What is the SMILES notation for 5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea?
The canonical SMILES for 5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea is CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)NC(C)C.CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)O.CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)NC(C)C.
What is the InChIKey of 5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea?
The InChIKey is LASILVKRXFWZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N6OS.C33H48N4O3S.C32H47N5O2S/c1-8-9-10-11-13-24-41(35(42)36-27(2)3)25-14-12-15-26-43-34-37-32(28-16-20-30(21-17-28)39(4)5)33(38-34)29-18-22-31(23-19-29)40(6)7;1-6-7-8-9-11-22-37(33(38)34-25(2)3)23-12-10-13-24-41-32-35-30(26-14-18-28(39-4)19-15-26)31(36-32)27-16-20-29(40-5)21-17-27;1-6-7-8-9-11-22-37(32(38)39)23-12-10-13-24-40-31-33-29(25-14-18-27(19-15-25)35(2)3)30(34-31)26-16-20-28(21-17-26)36(4)5/h16-23,27H,8-15,24-26H2,1-7H3,(H,36,42)(H,37,38);14-21,25H,6-13,22-24H2,1-5H3,(H,34,38)(H,35,36);14-21H,6-13,22-24H2,1-5H3,(H,33,34)(H,38,39).
What are the key properties of 5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea?
5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea has a molecular weight of 1753.59 g/mol, XLogP of 25.03, 53 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea is sourced from PubChem (CID 88509628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).