13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide

C110H211BrN24O8S2 — CID 45263845

IUPAC13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide
SMILESBr.CCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCN(CC)C(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)N(CC)CCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCC)=C5C)c(S(=O)(=O)O)c4C)c(S(=O)(=O)O)c3C
InChIInChI=1S/C110H210N24O8S2.BrH/c1-9-111-53-13-15-55-113-57-17-19-59-115-61-21-23-63-117-65-25-27-67-119-69-29-31-71-121-73-33-35-75-123-77-37-39-79-125-81-41-43-83-127-85-45-47-87-133(11-3)107(135)51-49-97-93(5)99-89-101-95(7)109(143(137,138)139)106(131-101)91-102-96(8)110(144(140,141)142)105(132-102)90-100-94(6)98(104(130-100)92-103(97)129-99)50-52-108(136)134(12-4)88-48-46-86-128-84-44-42-82-126-80-40-38-78-124-76-36-34-74-122-72-32-30-70-120-68-28-26-66-118-64-24-22-62-116-60-20-18-58-114-56-16-14-54-112-10-2;/h89-92,111-128,131-132H,9-88H2,1-8H3,(H,137,138,139)(H,140,141,142);1H/b99-89-,100-90-,101-89-,102-91-,103-92-,104-92-,105-90-,106-91-;
InChIKeyNFLMARJAGYLQRW-UAGRBDHGSA-N
MW2142.10 g/mol
LogP13.82
Rot. Bonds102

About 13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide

13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide (PubChem CID 45263845) has the molecular formula C110H211BrN24O8S2 and a molecular weight of 2142.10 g/mol. Its IUPAC name is 13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide.

Molecular Properties

Compound Name13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide
PubChem CID45263845
Molecular FormulaC110H211BrN24O8S2
Molecular Weight2142.10 g/mol
Exact Mass2139.55
IUPAC Name13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide
SMILESBr.CCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCN(CC)C(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)N(CC)CCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCC)=C5C)c(S(=O)(=O)O)c4C)c(S(=O)(=O)O)c3C
InChIInChI=1S/C110H210N24O8S2.BrH/c1-9-111-53-13-15-55-113-57-17-19-59-115-61-21-23-63-117-65-25-27-67-119-69-29-31-71-121-73-33-35-75-123-77-37-39-79-125-81-41-43-83-127-85-45-47-87-133(11-3)107(135)51-49-97-93(5)99-89-101-95(7)109(143(137,138)139)106(131-101)91-102-96(8)110(144(140,141)142)105(132-102)90-100-94(6)98(104(130-100)92-103(97)129-99)50-52-108(136)134(12-4)88-48-46-86-128-84-44-42-82-126-80-40-38-78-124-76-36-34-74-122-72-32-30-70-120-68-28-26-66-118-64-24-22-62-116-60-20-18-58-114-56-16-14-54-112-10-2;/h89-92,111-128,131-132H,9-88H2,1-8H3,(H,137,138,139)(H,140,141,142);1H/b99-89-,100-90-,101-89-,102-91-,103-92-,104-92-,105-90-,106-91-;
InChIKeyNFLMARJAGYLQRW-UAGRBDHGSA-N
XLogP13.82
TPSA423.26 Ų
H-Bond Donors22
H-Bond Acceptors26
Rotatable Bonds102
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002142.10
LogP ≤ 513.82
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide?
The IUPAC name of 13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide (CID 45263845) is 13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide.
What is the SMILES notation for 13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide?
The canonical SMILES for 13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide is Br.CCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCN(CC)C(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)N(CC)CCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCC)=C5C)c(S(=O)(=O)O)c4C)c(S(=O)(=O)O)c3C.
What is the InChIKey of 13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide?
The InChIKey is NFLMARJAGYLQRW-UAGRBDHGSA-N. The full InChI is InChI=1S/C110H210N24O8S2.BrH/c1-9-111-53-13-15-55-113-57-17-19-59-115-61-21-23-63-117-65-25-27-67-119-69-29-31-71-121-73-33-35-75-123-77-37-39-79-125-81-41-43-83-127-85-45-47-87-133(11-3)107(135)51-49-97-93(5)99-89-101-95(7)109(143(137,138)139)106(131-101)91-102-96(8)110(144(140,141)142)105(132-102)90-100-94(6)98(104(130-100)92-103(97)129-99)50-52-108(136)134(12-4)88-48-46-86-128-84-44-42-82-126-80-40-38-78-124-76-36-34-74-122-72-32-30-70-120-68-28-26-66-118-64-24-22-62-116-60-20-18-58-114-56-16-14-54-112-10-2;/h89-92,111-128,131-132H,9-88H2,1-8H3,(H,137,138,139)(H,140,141,142);1H/b99-89-,100-90-,101-89-,102-91-,103-92-,104-92-,105-90-,106-91-;.
What are the key properties of 13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide?
13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide has a molecular weight of 2142.10 g/mol, XLogP of 13.82, 102 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 13,17-bis[3-[ethyl-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butyl]amino]-3-oxopropyl]-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2,7-disulfonic acid;hydrobromide is sourced from PubChem (CID 45263845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).